Unravelling the mechanism of the ketene-imine Staudinger reaction. An ELF quantum topological analysis

Luis R. Domingo, Mar Ríos-Gutiérrez and José A. Sáez

RSC Adv., 2015, 5, 37119
DOI: 10.1039/C5RA03438H

Synergistic effect of GO/SrFe12O19 as magnetic hybrid nanocatalyst for regioselective ring-opening of epoxides with amines under eco-friendly conditions

Mouhsine Laayati, Ayoub Abdelkader Mekkaoui, Lahcen Fkhar, Mustapha Ait Ali, Hafid Anane, Lahoucine Bahsis, Larbi El Firdoussi and Soufiane El Houssame

RSC Adv., 2022, 12, 11139
DOI: 10.1039/D2RA00984F

Unveiling the [3+2] cycloaddition between difluoromethyl diazomethane and 3-ylideneoxindole from the perspective of molecular electron density theory

Abel Idrice Adjieufack, Vincent Liégeois, Ibrahim Ndassa Mbouombouo, Luis Ramon Domingo and Benoît Champagne

New J. Chem., 2022, 46, 18652
DOI: 10.1039/D2NJ02685F

Prediction of the [4 + 2]- and [5 + 4]-cycloaddition reactions in zig-zag carbon nanotubes via an ambimodal transition state: density functional theory calculations

Akanksha Ashok Sangolkar and Ravinder Pawar

RSC Adv., 2020, 10, 11111
DOI: 10.1039/C9RA10252C

Understanding the behavior of caffeine on a boron-doped diamond surface: voltammetric, DFT, QTAIM and ELF studies

Ámison Rick Lopes da Silva, Danyelle Medeiros de Araújo, Evanimek Bernardo Sabino da Silva, Davi Serradella Vieira, Norberto de Kássio Vieira Monteiro and Carlos Alberto Martínez-Huitle

New J. Chem., 2017, 41, 7766
DOI: 10.1039/C7NJ00386B

Unveiling the Mg(ii) promoted [3+2] cycloaddition reaction of mesitonitrile oxide to Baylis–Hilman adduct from the molecular electron density theory perspective

Luis R. Domingo and Nivedita Acharjee

New J. Chem., 2023, 47, 2495
DOI: 10.1039/D2NJ05424H

MEDT insights into the mechanism and selectivity of the (3 + 2) cycloaddition of (Z)-N-methyl-C-(2-furyl)-nitrone with but-2-ynedioic acid and the bioactivity of the reaction products

Mohamed Chellegui, Lakhdar Benhamed, Raad Nasrullah Salih, Ines Salhi, Sofiane Benmetir, Ali Ben Ahmed, Haydar A. Mohammad-Salim and Jesus Vicente de Julián-Ortize

RSC Adv., 2025, 15, 32271
DOI: 10.1039/D5RA04143K

Theoretical exploration of a diene-transmissive hetero-Diels–Alder strategy to synthesize boron-functionalized octahydroquinolines

Amine Rafik, Abdeljabbar Jaddi, Khalid Abbiche, Mohammed Salah, Miguel Carvajal and Khadija Marakchi

Org. Biomol. Chem., 2026, 24, 369
DOI: 10.1039/D5OB01638J

Understanding the stereoselectivity in Brønsted acid catalysed Povarov reactions generating cis/trans CF3-substituted tetrahydroquinolines: a DFT study

Luis R. Domingo, Mar Ríos-Gutiérrez and Saeedreza Emamian

RSC Adv., 2016, 6, 17064
DOI: 10.1039/C5RA27650K

A molecular electron density theory study of the participation of tetrazines in aza-Diels–Alder reactions

Luis R. Domingo, Mar Ríos-Gutiérrez and Patricia Pérez

RSC Adv., 2020, 10, 15394
DOI: 10.1039/D0RA01548B

Anab initiostudy on coinage atom-inserted cyanide/isocyanide: XMCN/XMNC (M = coinage atoms; X = halogen)

Zhengguo Huang, Xiaohong Wang, Jingbo Zhang, Yuqing Li and Yuying Li

RSC Adv., 2018, 8, 14705
DOI: 10.1039/C8RA00397A

A molecular electron density theory study for [3+2] cycloaddition reactions of N-benzylcyclohexylnitrone with methyl-3-butenoate

Haydar A. Mohammad-Salim, Huda Ahmed Basheer, Hassan H. Abdallah, Abdellah Zeroual and Lazgin Abdi Jamil

New J. Chem., 2021, 45, 262
DOI: 10.1039/D0NJ04049E

A molecular electron density theory study of the insertion of CO into frustrated Lewis pair boron-amidines: a [4 + 1] cycloaddition reaction

Mar Ríos-Gutiérrez, Luis R. Domingo, René S. Rojas, Alejandro Toro-Labbé and Patricia Pérez

Dalton Trans., 2019, 48, 9214
DOI: 10.1039/C9DT01489F

First efficient synthesis of SF5-substituted pyrrolidines using 1,3-dipolar cycloaddition of azomethine ylides with pentafluorosulfanyl-substituted acrylic esters and amides

Ewelina Falkowska, Vincent Tognetti, Laurent Joubert, Philippe Jubault, Jean-Philippe Bouillon and Xavier Pannecoucke

RSC Adv., 2015, 5, 6864
DOI: 10.1039/C4RA14075C

Can the high reactivity of azomethine betaines in [3 + 2] cycloaddition reactions be explained using singlet-diradical character descriptors? What molecular mechanism is actually involved in these cycloadditions?

Saeedreza Emamian, Tian Lu and Farid Moeinpour

RSC Adv., 2015, 5, 62248
DOI: 10.1039/C5RA08614K

How the mechanism of a [3 + 2] cycloaddition reaction involving a stabilized N-lithiated azomethine ylide toward a π-deficient alkene is changed to stepwise by solvent polarity? What is the origin of its regio- and endo stereospecificity? A DFT study using NBO, QTAIM, and NCI analyses

Saeedreza Emamian

RSC Adv., 2016, 6, 75299
DOI: 10.1039/C6RA13913B

Theoretical study of the regio- and stereoselectivity of the intramolecular Povarov reactions yielding 5H-chromeno[2,3-c] acridine derivatives

Meriem Awatif Mahi, Sidi Mohamed Mekelleche, Wafaa Benchouk, M. José Aurell and Luis Ramón Domingo

RSC Adv., 2016, 6, 15759
DOI: 10.1039/C5RA25184B

Unravelling the strain-promoted [3+2] cycloaddition reactions of phenyl azide with cycloalkynes from the molecular electron density theory perspective

Luis R. Domingo and Nivedita Acharjee

New J. Chem., 2020, 44, 13633
DOI: 10.1039/D0NJ02711A

Cu(ii)-alginate-based superporous hydrogel catalyst for click chemistry azide–alkyne cycloaddition type reactions in water

Lahoucine Bahsis, El-Houssaine Ablouh, Hafid Anane, Moha Taourirte, Miguel Julve and Salah-Eddine Stiriba

RSC Adv., 2020, 10, 32821
DOI: 10.1039/D0RA06410F

A molecular electron density theory (MEDT) study of the role of halogens (X2= F2, Cl2, Br2and I2) on the aza-Michael-addition reactions

Luis R. Domingo, Ahmad Seif, Elham Mazarei, Ehasn Zahedi and Temer S. Ahmadi

New J. Chem., 2020, 44, 19002
DOI: 10.1039/D0NJ04203J

Unveiling the electrophilic aromatic substitution reactions of pyridine derivatives with nitronium ion through molecular electron density theory

Luis R. Domingo and María José Aurell

New J. Chem., 2023, 47, 5193
DOI: 10.1039/D2NJ05845F

On the nature of organic electron density transfer complexes within molecular electron density theory

Luis R. Domingo and Mar Ríos-Gutiérrez

Org. Biomol. Chem., 2019, 17, 6478
DOI: 10.1039/C9OB01031A

Site-selectivity control in hetero-Diels–Alder reactions of methylidene derivatives of lawsone through modification of the reactive carbonyl group: an experimental and theoretical study

Maria Tsanakopoulou, Erifili Tsovaltzi, Marina A. Tzani, Periklis Selevos, Elizabeth Malamidou-Xenikaki, Evangelos G. Bakalbassis and Luis R. Domingo

Org. Biomol. Chem., 2019, 17, 692
DOI: 10.1039/C8OB02383B

Mechanistic insights into benzyne formation via 1,2-di-iodobenzene photolysis

Cristian Guerra, Leandro Ayarde-Henríquez, Yeray A. Rodriguez-Nuñez, Eduardo Chamorro and Adolfo E. Ensuncho

New J. Chem., 2023, 47, 21270
DOI: 10.1039/D3NJ04022D

Understanding [3+2] cycloaddition reactions of difluoroallene to nitrone and diazoalkanes from the molecular electron density theory perspective

Barsali Banerjee, Luis R. Domingo, Haydar A. Mohammad-Salim, Asmita Mondal and Nivedita Acharjee

New J. Chem., 2025, 49, 6120
DOI: 10.1039/D5NJ00464K

Understanding the mechanism and regioselectivity of the copper(i) catalyzed [3 + 2] cycloaddition reaction between azide and alkyne: a systematic DFT study

Hicham Ben El Ayouchia, Lahoucine Bahsis, Hafid Anane, Luis R. Domingo and Salah-Eddine Stiriba

RSC Adv., 2018, 8, 7670
DOI: 10.1039/C7RA10653J

Unveiling the intramolecular [3 + 2] cycloaddition reactions ofC,N-disubstituted nitrones from the molecular electron density theory perspective

Nivedita Acharjee, Asmita Mondal and Mrinmoy Chakraborty

New J. Chem., 2022, 46, 7721
DOI: 10.1039/D2NJ00888B

In the searching for zwitterionic intermediates on reaction paths of [3 + 2] cycloaddition reactions between 2,2,4,4-tetramethyl-3-thiocyclobutanone S-methylide and polymerizable olefins

Radomir Jasiński

RSC Adv., 2015, 5, 101045
DOI: 10.1039/C5RA20747A

Understanding the polar mechanism of the ene reaction. A DFT study

Luis R. Domingo, Maria J. Aurell and Patricia Pérez

Org. Biomol. Chem., 2014, 12, 7581
DOI: 10.1039/C4OB01279H

A mechanistic insight into the effect of piperidine as an organocatalyst on the [3 + 2] cycloaddition reaction of benzalacetone with phenyl azide from a computational study

J. Tajabadi, M. Bakavoli, M. Gholizadeh and H. Eshghi

Org. Biomol. Chem., 2016, 14, 7324
DOI: 10.1039/C6OB00815A

A bonding evolution theory study of the mechanism of [3+2] cycloaddition reactions of nitrones with electron-deficient ethylenes

Mar Ríos-Gutiérrez, Patricia Pérez and Luis R. Domingo

RSC Adv., 2015, 5, 58464
DOI: 10.1039/C5RA10458K

Mechanistic insights into the regio- and stereoselectivity of [3+2] cycloaddition reactions between N-methyl-phenylnitrone and trans-1-chloro-2-nitroethylene within the framework of molecular electron density theory

Sofiane Benmetir, Mohamed Chellegui, Lakhdar Benhamed, Raghad Mowafak Al-Mokhtar, Raad Nasrullah Salih, Muheb Amjad Algso, Jesus Vicente de Julián-Ortiz and Haydar A. Mohammad-Salim

New J. Chem., 2025, 49, 11191
DOI: 10.1039/D5NJ01419K

Ionic Diels–Alder reaction of 3-bromofuran toward the highly electron deficient cyclobuteniminium cation: a regio- and stereoselectivity, and molecular mechanism study using DFT

Saeedreza Emamian, Seyed javad Hosseini and Khadije-sadat Ravani

RSC Adv., 2015, 5, 98538
DOI: 10.1039/C5RA17778B

Three decades of unveiling the complex chemistry of C-nitroso species with computational chemistry

Pauline Bianchi and Jean-Christophe M. Monbaliu

Org. Chem. Front., 2022, 9, 223
DOI: 10.1039/D1QO01415C

Copper(i)-catalyzed asymmetric aza Diels–Alder reactions of azoalkenes toward fulvenes: a molecular electron density theory study

Saeedreza Emamian, Mousa Soleymani and Samira Sadat Moosavi

New J. Chem., 2019, 43, 4765
DOI: 10.1039/C9NJ00269C

Unveiling the regioselectivity in electrophilic aromatic substitution reactions of deactivated benzenes through molecular electron density theory

Luis R. Domingo, Mar Ríos-Gutiérrez and María José Aurell

New J. Chem., 2021, 45, 13626
DOI: 10.1039/D1NJ02435C

The origin of the regiospecificity of acrolein dimerization

Ramiro F. Quijano-Quiñones, Jareth Guadarrama-Moreno, Mariana Quesadas-Rojas, Gonzalo J. Mena-Rejón, Carolina S. Castro-Segura and David Cáceres-Castillo

RSC Adv., 2021, 11, 7459
DOI: 10.1039/D0RA10084F

A molecular electron density theory study of the bimolecular nucleophilic substitution reactions on monosubstituted methyl compounds

Luis R. Domingo, Patricia Pérez, Mar Ríos-Gutiérrez and M. José Aurell

Org. Biomol. Chem., 2024, 22, 7425
DOI: 10.1039/D4OB01113A

Computational studies of the metal-free [3+2] cycloaddition reaction of azide with enaminone for the synthesis of 1,2,3-triazoles

Mohammad Abd Al-Hakim Badawi, Maram Dagher, Abdullah Yahya Abdullah Alzahrani, Ali A. Khairbek and Renjith Thomas

New J. Chem., 2025, 49, 291
DOI: 10.1039/D4NJ04341C

Redox-induced Diels–Alder revisited: impact of diene's oxidation on demanding cycloadditions

Michał J. Jadwiszczak, Piotr J. Leszczyński, Zoran Mazej, Przemysław J. Malinowski, Ewa K. Nawrocka, Krzysztof Kazimierczuk, Piotr Kwiatkowski, Piotr Połczyński, Magdalena Grochowska-Tatarczak, Karol J. Fijalkowski, Jarosław Sadło and Wojciech Grochala

Org. Chem. Front., 2023, 10, 5637
DOI: 10.1039/D3QO00985H

Why is phenyl azide so unreactive in [3 + 2] cycloaddition reactions? Demystifying Sustmann's paradigmatic parabola

Luis R. Domingo, Mar Ríos-Gutiérrez and Patricia Pérez

Org. Chem. Front., 2023, 10, 5579
DOI: 10.1039/D3QO00811H

Understanding the molecular mechanism in a regiospecific [3 + 2] cycloaddition reaction including C–O and C–S interactions: an ELF topological analysis

Saeedreza Emamian

RSC Adv., 2015, 5, 72959
DOI: 10.1039/C5RA13527C

Understanding the selectivity in the formation of δ-lactams vs. β-lactams in the Staudinger reactions of chloro-cyan-ketene with unsaturated imines. A DFT study

Luis R. Domingo and José A. Sáez

RSC Adv., 2014, 4, 58559
DOI: 10.1039/C4RA10291F

Unraveling the reaction mechanism of AlCl3Lewis acid catalyzed acylation reaction of pyrene from the perspective of the molecular electron density theory

Abel Idrice Adjieufack, Anouk Gaudel-Siri, Marc Gingras and Didier Siri

New J. Chem., 2023, 47, 1925
DOI: 10.1039/D2NJ05088A

Polar Diels–Alder reaction of isoprene toward 2-bromocyclobutenone followed by a subsequent sodium hydroxide-assisted ring contraction reaction. A regio- and stereoselectivity and molecular mechanism study using DFT

Saeedreza Emamian

New J. Chem., 2015, 39, 9525
DOI: 10.1039/C5NJ01600B

A molecular electron density theory study on the [3+2] cycloaddition reaction of thiocarbonyl ylides with hetaryl thioketones

Afsaneh Asr, Mehran Aghaie, Saeedreza Emamian and Hossein Aghaie

New J. Chem., 2018, 42, 11819
DOI: 10.1039/C8NJ02021C

Understanding the different reactivity of (Z)- and (E)-β-nitrostyrenes in [3+2] cycloaddition reactions. An MEDT study

Mar Ríos-Gutiérrez, Luis R. Domingo and Radomir Jasiński

RSC Adv., 2021, 11, 9698
DOI: 10.1039/D1RA00891A

A new mechanistic insight into the molecular mechanisms of the addition reactions of 2-aryl-3-nitro-2H-chromenes to pyrazoles and cyclopentadienes

Przemysław Woliński, Ewa Dresler and Radomir Jasiński

New J. Chem., 2025, 49, 8442
DOI: 10.1039/D5NJ01025J

Theoretical study of the BINOL–zinc complex-catalyzed asymmetric inverse-electron-demand imino Diels–Alder reaction: mechanism and stereochemistry

Weiyi Li, Na Yang and Yajing Lv

RSC Adv., 2015, 5, 93318
DOI: 10.1039/C5RA17981E

Unveiling the high reactivity of experimental pseudodiradical azomethine ylides within molecular electron density theory

Mar Ríos-Gutiérrez, Luis R. Domingo and Radomir Jasiński

Phys. Chem. Chem. Phys., 2023, 25, 314
DOI: 10.1039/D2CP05032C

An MEDT study of the carbenoid-type [3 + 2] cycloaddition reactions of nitrile ylides with electron-deficient chiral oxazolidinones

Luis R. Domingo, Mar Ríos-Gutiérrez and Patricia Pérez

Org. Biomol. Chem., 2016, 14, 10427
DOI: 10.1039/C6OB01989G

New mechanistic interpretations for nitrone reactivity

Pedro Merino, Tomás Tejero, Ignacio Delso and Rosa Matute

Org. Biomol. Chem., 2017, 15, 3364
DOI: 10.1039/C7OB00429J

Theoretical exploration of the 4π-photocyclization mechanism of α-tropone derivatives

Cristian Guerra, Yeray A. Rodríguez-Núñez, Manuel E. Taborda-Martínez, Mitchell Bacho, Rafael Miranda-Pastrana and Adolfo E. Ensuncho

New J. Chem., 2024, 48, 17633
DOI: 10.1039/D4NJ03442B

A reaction energy profile and fragment attributed molecular system energy change (FAMSEC)-based protocol designed to uncover reaction mechanisms: a case study of the proline-catalysed aldol reaction

Ignacy Cukrowski, George Dhimba and Darren L. Riley

Phys. Chem. Chem. Phys., 2019, 21, 16694
DOI: 10.1039/C9CP03046H

Understanding the domino reaction between 3-chloroindoles and methyl coumalate yielding carbazoles. A DFT study

Luis R. Domingo, José A. Sáez and Saeed R. Emamian

Org. Biomol. Chem., 2015, 13, 2034
DOI: 10.1039/C4OB02340D

An experimental and computational study of new spiro-barbituric acid pyrazoline scaffolds: restricted rotationvs.annular tautomerism

Abdolali Alizadeh, Akram Bagherinejad, Jasmine Kayanian and Robert Vianello

New J. Chem., 2022, 46, 7242
DOI: 10.1039/D1NJ06208E

Unveiling the high reactivity of cyclohexynes in [3 + 2] cycloaddition reactions through the molecular electron density theory

Luis R. Domingo, Mar Ríos-Gutiérrez and Patricia Pérez

Org. Biomol. Chem., 2019, 17, 498
DOI: 10.1039/C8OB02568A

A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitrones with ketenes

Mar Ríos-Gutiérrez, Andrea Darù, Tomás Tejero, Luis R. Domingo and Pedro Merino

Org. Biomol. Chem., 2017, 15, 1618
DOI: 10.1039/C6OB02768G

Introducing topology to assess the synchronicity of organic reactions. Dual reactivity of oximes with alkenes as a case study

Pedro Merino, Maria A. Chiacchio, Laura Legnani, Ignacio Delso and Tomas Tejero

Org. Chem. Front., 2017, 4, 1541
DOI: 10.1039/C7QO00233E

A combined BET and IQA–REG study of the activation energy of non-polar zw-type [3+2] cycloaddition reactions

Mar Ríos-Gutiérrez, Fabio Falcioni, Luis R. Domingo and Paul L. A. Popelier

Phys. Chem. Chem. Phys., 2023, 25, 10853
DOI: 10.1039/D3CP00329A

A computational study to unravel the selectivity in an iron-catalysed [3 + 2] cycloaddition of aziridine and heterocumulenes

Debashis Adhikari

RSC Adv., 2015, 5, 95379
DOI: 10.1039/C5RA19407E

Are one-step aromatic nucleophilic substitutions of non-activated benzenes concerted processes?

Luis R. Domingo, Mar Ríos-Gutiérrez, Eduardo Chamorro and Patricia Pérez

Org. Biomol. Chem., 2019, 17, 8185
DOI: 10.1039/C9OB01589B

A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitrones with strained allenes

Luis R. Domingo, Mar Ríos-Gutiérrez and Patricia Pérez

RSC Adv., 2017, 7, 26879
DOI: 10.1039/C7RA01916E

Decoding the [3 + 2] cycloaddition of a furan–imine oxide with styrene: mechanism, selectivity and bioactivity

Sofiane Benmetir, Mohamed Chellegui, Raad Nasrullah Salih, Lakhdar Benhamed, Ines Salhi, Haydar A. Mohammad-Salim and Jesus Vicente de Julián-Ortiz

Org. Biomol. Chem., 2025, 23, 6785
DOI: 10.1039/D5OB00658A

Understanding the mechanism, thermodynamic and kinetic features of the Kukhtin–Ramirez reaction in carbamate synthesis from carbon dioxide

Hossein Sabet-Sarvestani, Hossein Eshghi and Mohammad Izadyar

RSC Adv., 2017, 7, 1701
DOI: 10.1039/C6RA25769K

Understanding the high reactivity of carbonyl compounds towards nucleophilic carbenoid intermediates generated from carbene isocyanides

Mar Ríos-Gutiérrez, Luis R. Domingo and Patricia Pérez

RSC Adv., 2015, 5, 84797
DOI: 10.1039/C5RA15662A

Unveiling the non-polar [3+2] cycloaddition reactions of cyclic nitrones with strained alkylidene cyclopropanes within a molecular electron density theory study

Luis R. Domingo, Mar Ríos-Gutiérrez, Rishikesh Chulan, M. H. H. Mahmoud, Mohamed M. Ibrahim, Salah M. El-Bahy, Lydia Rhyman and Ponnadurai Ramasami

RSC Adv., 2022, 12, 25354
DOI: 10.1039/D2RA03327E

DFT exploration of [3 + 2] cycloaddition reaction of 1H-phosphorinium-3-olate and 1-methylphosphorinium-3-olate with methyl methacrylate

Dhanashree Hallooman, Mar Ríos-Gutiérrez, Lydia Rhyman, Ibrahim A. Alswaidan, Luis R. Domingo and Ponnadurai Ramasami

RSC Adv., 2018, 8, 27406
DOI: 10.1039/C8RA04703K

Theoretical investigation of the effect of hydrogen bonding on the stereoselectivity of the Diels–Alder reaction

Davood Taherinia, M. Mohsen Mahmoodi and Alireza Fattahi

New J. Chem., 2021, 45, 16760
DOI: 10.1039/D1NJ01373D

A new mechanistic insight on β-lactam systems formation from 5-nitroisoxazolidines

Radomir Jasiński

RSC Adv., 2015, 5, 50070
DOI: 10.1039/C5RA07663C

Understanding the thermal dehydrochlorination reaction of 1-chlorohexane. Revealing the driving bonding pattern at the planar catalytic reaction center

Lina López, Pablo Ruiz, Manuela Castro, Jairo Quijano, Mario Duque-Noreña, Patricia Pérez and Eduardo Chamorro

RSC Adv., 2015, 5, 62946
DOI: 10.1039/C5RA10152B

The mechanism of conversion of substituted glycals to chiral acenes via Diels–Alder reaction: a computational study

Kalyanashis Jana, Padmaja D. Wakchaure, Nazar Hussain, Debaraj Mukherjee and Bishwajit Ganguly

Org. Biomol. Chem., 2021, 19, 6353
DOI: 10.1039/D1OB00408E

DFT investigation of the mechanism and role of N-heterocyclic carbene (NHC) in constructing asymmetric organosilanes using NHC-catalyzed [4+2] cycloaddition reaction

Batoul Alipour

RSC Adv., 2024, 14, 35475
DOI: 10.1039/D4RA03676J

Understanding the higher–order cycloaddition reactions of heptafulvene, tropone, and its nitrogen derivatives, with electrophilic and nucleophilic ethylenes inside the molecular electron density theory

Luis R. Domingo and Patricia Pérez

New J. Chem., 2022, 46, 11520
DOI: 10.1039/D2NJ01540D

A molecular electron density theory investigation of the mechanism of intramolecular [3+2] cycloaddition (32CA) with the participation of nitrile N-oxide and ethene molecular segments

Mohamed Chellegui, Sofiane Benmetir, Raad Nasrullah Salih, Haydar A. Mohammad-Salim, Jesus Vicente de Julián-Ortiz and Ali Ben Ahmed

New J. Chem., 2025, 49, 7302
DOI: 10.1039/D5NJ01058F

On the Brassard's rule of regioselectivity in Diels–Alder reactions between haloquinones and polar dienes

Mauricio Maldonado-Domínguez, Karen Ruiz-Pérez, Oscar González-Antonio, Margarita Romero-Ávila, José Méndez-Stivalet and Blas Flores-Pérez

RSC Adv., 2016, 6, 75194
DOI: 10.1039/C6RA14073D

Topological unraveling of the [3+2] cycloaddition (32CA) reaction between N-methylphenylnitrone and styrene catalyzed by the chromium tricarbonyl complex using electron localization function and catastrophe theory

Abel Idrice Adjieufack, Jean Moto Ongagna, Joseline Flore Kenmogne Tchidjo and Ibrahim Mbouombouo Ndassa

New J. Chem., 2021, 45, 20342
DOI: 10.1039/D1NJ04121E

A molecular electron density theory study of the higher-order cycloaddition reactions of tropone with electron-rich ethylenes. The role of the Lewis acid catalyst in the mechanism andpseudocyclicselectivity

Luis R. Domingo and Patricia Pérez

New J. Chem., 2022, 46, 294
DOI: 10.1039/D1NJ04962C

A molecular electron density theory study of the enhanced reactivity of aza aromatic compounds participating in Diels–Alder reactions

Luis R. Domingo, Mar Ríos-Gutiérrez and Patricia Pérez

Org. Biomol. Chem., 2020, 18, 292
DOI: 10.1039/C9OB02467K

The catalytic effects of a thiazolium salt in the oxa-Diels–Alder reaction between benzaldehyde and Danishefsky's diene: a molecular electron density theory study

Mar Ríos-Gutiérrez, Patricia Pérez, Luis R. Domingo and Jorge Soto-Delgado

Org. Biomol. Chem., 2021, 19, 9306
DOI: 10.1039/D1OB01415C

EfficientN-sulfopropylation of chitosan with 1,3-propane sultone in aqueous solutions: neutral pH as the key condition

Abolfazl Heydari, Mahdieh Darroudi and Igor Lacík

React. Chem. Eng., 2021, 6, 2146
DOI: 10.1039/D1RE00089F

The mechanism of Claisen rearrangement of allyl phenyl ether from the perspective of topological analysis of the ELF

Sławomir Berski and Piotr Durlak

New J. Chem., 2016, 40, 8717
DOI: 10.1039/C6NJ02074G

Non-classical CH⋯O hydrogen-bond determining the regio- and stereoselectivity in the [3 + 2] cycloaddition reaction of (Z)-C-phenyl-N-methylnitrone with dimethyl 2-benzylidenecyclopropane-1,1-dicarboxylate. A topological electron-density study

Abdelmalek Khorief Nacereddine, Chafia Sobhi, Abdelhafid Djerourou, Mar Ríos-Gutiérrez and Luis R. Domingo

RSC Adv., 2015, 5, 99299
DOI: 10.1039/C5RA20268J

Mechanism and stereoselectivity of a [3 + 2] cycloaddition involving a glucosyl nitrone: a MEDT study

Mohamed Chellegui, Simplice Koudjina, Ines Salhi, Sofiane Benmetir, Raad Nasrullah Salih, Haydar A. Mohammad-Salim, Guy Y. S. Atohoun and Jesus Vicente de Julián-Ortiz

Org. Biomol. Chem., 2025, 23, 5016
DOI: 10.1039/D5OB00529A

Understanding the domino reaction between 1-diazopropan-2-one and 1,1-dinitroethylene. A molecular electron density theory study of the [3 + 2] cycloaddition reactions of diazoalkanes with electron-deficient ethylenes

Luis R. Domingo, Mar Ríos-Gutiérrez and Saeedreza Emamian

RSC Adv., 2017, 7, 15586
DOI: 10.1039/C7RA00544J

Polymerization of chloro-p-xylylenes, quantum-chemical study

Cezary Czaplewski, Krzysztof Smalara, Artur Giełdoń and Maciej Bobrowski

J Mol Model, 2017, 23
DOI: 10.1007/s00894-016-3179-6

Theoretical studies of cycloaddition reactions involving C − C triple bonds

Nouhaila Bahyoune, Luis R. Domingo and Latifa Bouissane

International Reviews in Physical Chemistry, 2023, 42, 1
DOI: 10.1080/0144235X.2024.2313879

Synthesis of Spirooxindole Analogs Tethered Pyrazole Scaffold as Acetylcholinesterase Inhibitors

Mohammad Shahidul Islam, Abdullah Mohammed Al‐Majid, Mohammad Azam, Ved Prakash Verma, Assem Barakat, Matti Haukka, Luis R. Domingo, Abdullah A. Elgazar, Amira Mira and Farid A. Badria

ChemistrySelect, 2021, 6, 14039
DOI: 10.1002/slct.202103255

Shedding light on the energetics, regioselectivity, stereoselectivity, and mechanistic aspects of [3 + 2] cycloaddition reaction between azomethine imines and 2‐sulfolene through molecular electron density theory

Sayyed Mohsen Babazadeh and Saeedreza Emamian

J of Physical Organic Chem, 2020, 33
DOI: 10.1002/poc.4042

New gem‑dichlorocyclopropane-pyrazole hybrids with monoterpenic skeleton: Synthesis, crystal structure, cytotoxic evaluation, molecular dynamics and theoretical study

Ali Oubella, Yassine Laamari, Mouhi Eddine Hachim, Said Byadi, Aziz Auhmani, Hamid Morjani, Abdelkhalek Riahi, Crtomir Podlipnik, Taoufik Rohand, Luc Van Meervelt and My Youssef Ait Itto

Journal of Molecular Structure, 2022, 1256, 132573
DOI: 10.1016/j.molstruc.2022.132573

Unveiling the Different Reactivity of Bent and Linear Three-Atom-Components Participating in [3 + 2] Cycloaddition Reactions

Mar Ríos-Gutiérrez, Luis Domingo and Fatemeh Ghodsi

Organics, 2021, 2, 274
DOI: 10.3390/org2030014

Stepwise, biradical nature of the [3+2] cycloaddition reaction between 4-nitrobenzonitrile N-oxide and simple ethene: a reexamination

Radomir Jasiński

Chem Heterocycl Comp, 2024, 60, 670
DOI: 10.1007/s10593-025-03391-x

Unveiling the mechanism, selectivity, solvent and temperature effects on the [3 + 2] cycloaddition reaction of N-methyl-C-(2-furyl) nitrone with maleimide derivatives from the molecular electron density theory perspective

Moulay Driss Mellaoui, Nivedita Acharjee, Abdallah Imjjad, Jamal Koubachi, Abdellatif El Hammadi, Hassan Bourzi, Souad El Issami, Hanane Zejli, Majdi Hochlaf and Khalid Abbiche

Theor Chem Acc, 2023, 142
DOI: 10.1007/s00214-023-02972-3

Bonding Evolution Theory Study of the [3+2] Cycloaddition Reaction Between Benzonitrile Oxide and Ethylenic Derivatives

Adjieufack Abel Idrice, Champagne Benoît, Juan Andrés, Mónica Oliva, Vicent S. Safont and Liégeois Vincent

J Comput Chem, 2025, 46
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An MEDT study of the mechanism and selectivities of the [3+2] cycloaddition reaction of tomentosin with benzonitrile oxide

Abdellah Zeroual, Mar Ríos‐Gutiérrez, Mohammed El Idrissi, Habib El Alaoui El Abdallaoui and Luis R. Domingo

Int J of Quantum Chemistry, 2019, 119
DOI: 10.1002/qua.25980

Investigating the regio-, stereo-, and enantio-selectivities of the [3 + 2] cycloaddition reaction of C, N-diarylnitrone derivatives with N-propadienylindole derivatives. A DFT study

Richard Batsa Odonkor, Richard Tia and Evans Adei

Computational and Theoretical Chemistry, 2023, 1220, 114024
DOI: 10.1016/j.comptc.2023.114024

Understanding the thermodynamic and kinetic performances of the substituted phosphorus ylides as a new class of compounds in carbon dioxide activation

Hossein Sabet-Sarvestani, Mohammad Izadyar, Hossein Eshghi and Nazanin Noroozi-Shad

Energy, 2018, 145, 329
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2-Aminobenzothiazole-Containing Copper(II) Complex as Catalyst in Click Chemistry: An Experimental and Theoretical Study

Lahoucine Bahsis, Meryem Hrimla, Hicham Ben El Ayouchia, Hafid Anane, Miguel Julve and Salah-Eddine Stiriba

Catalysts, 2020, 10, 776
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WATER ROLE ON DIELS-ALDER REACTION OFPRENYLATED FLAVONOIDFORMATIONIN Boesenbergia pandurata: MECHANISM STUDY

Rahmanto Aryabraga Rusdipoetra and Kautsar Ul Haq

JKR, 2023, 8, 131
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Unveiling the Role of External Electric Fields and Substituent Effects on the Reactivity and Mechanism of Hydration Reaction of Nitriles to Amides

Fatima‐Ezzahraa Essebbar, Hicham Ben El Ayouchia, Hafid Anane, Mar Ríos‐Gutiérrez, Luis R. Domingo and Salah‐Eddine Stiriba

ChemistrySelect, 2025, 10
DOI: 10.1002/slct.202403148

A molecular electron density theory study of the Lewis acid–catalyzed decomposition reaction of nitroethyl benzoate using aluminum derivatives

Agnieszka Kącka‐Zych, Mar Ríos‐Gutiérrez and Luis R. Domingo

J of Physical Organic Chem, 2019, 32
DOI: 10.1002/poc.3938

Conjugate addition between syringol and a captodative olefin catalyzed by BF3

Freddy G. Morales‐Palacios, Pedro Navarro‐Santos, Lidia Beiza‐Granados, José L. Rivera, Hugo A. García‐Gutiérrez and Rafael Herrera‐Bucio

J of Physical Organic Chem, 2019, 32
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A molecular electron density theory study of asymmetric Diels–Alder [4 + 2] reaction’s mechanism of furan with three substituted alkynes (5-R substituted-3-(3-(phenylsulfonyl)-propioloyl)-oxazolidin-2-one)

Tarik Boutadghart and Rachida Ghailane

J Mol Model, 2023, 29
DOI: 10.1007/s00894-023-05665-7

A Molecular Electron Density Theory Study of the Lewis Acid Catalyzed [3+2] Cycloaddition Reactions of Nitrones with Nucleophilic Ethylenes

Luis R. Domingo, Mar Ríos‐Gutiérrez and Nivedita Acharjee

Eur J Org Chem, 2022, 2022
DOI: 10.1002/ejoc.202101417

Perfluorobicyclo[2.2.0]hex-1(4)-ene as unique partner for Diels–Alder reactions with benzene: a density functional theory study

Agnieszka Kącka-Zych and Patricia Pérez

Theor Chem Acc, 2021, 140
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On the Question of the Formation of Nitro-Functionalized 2,4-Pyrazole Analogs on the Basis of Nitrylimine Molecular Systems and 3,3,3-Trichloro-1-Nitroprop-1-Ene

Karolina Kula, Agnieszka Łapczuk, Mikołaj Sadowski, Jowita Kras, Karolina Zawadzińska, Oleg M. Demchuk, Gajendra Kumar Gaurav, Aneta Wróblewska and Radomir Jasiński

Molecules, 2022, 27, 8409
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Synthesis, In Vitro and in Cell Study of a New Spirooxindoles-Based N-Alkylated Maleimides Targeting HER2/3 Signaling Pathway

Assem Barakat, Marwa M. Abu-Serie, M. Ali, Abdullah Mohammed Al-Majid, Sajda Ashraf, Komal Zia, Zaheer Ul-Haq, Abdullah Al-Dhfyan, Hatem A. Abdel-Aziz, Ayman El-Faham and Luis R. Domingo

Polycyclic Aromatic Compounds, 2023, 43, 5251
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A molecular electron density theory study of Diels‐Alder reaction between Danishefsky's diene and (2E)‐3‐phenyl‐2‐(trifluoromethyl) acrylonitrile

Tooba Afshari and Mohsen Mohsennia

J of Physical Organic Chem, 2019, 32
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Elucidating the Mechanism and Chemoselectivity in the PBu3‐Catalyzed Rauhut‐Currier Reaction of Chalcone with Ethyl Acrylate

Juan Ye and Yang Wang

Eur J Org Chem, 2023, 26
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Application of β-Phosphorylated Nitroethenes in [3+2] Cycloaddition Reactions Involving Benzonitrile N-Oxide in the Light of a DFT Computational Study

Karolina Zawadzińska and Karolina Kula

Organics, 2021, 2, 26
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Theoretical implications on the [3 + 2] cycloaddition reactions of dibromoformaldoxime and (Z)-, (E)-3-(4-chlorobenzylidene)-1-methylindolin-2-one in terms of FMO, MEDT, and distortion-interaction theories

Omid Amiri, Hormoz Khosravi and Ayoob Bazgir

Struct Chem, 2024, 35, 615
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An example of a stepwise mechanism for the catalyst-free 1,3-dipolar cycloaddition between a nitrile oxide and an electron rich alkene

Seyyed Amir Siadati

Tetrahedron Letters, 2015, 56, 4857
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A Close Look to the Oxaphosphetane Formation along the Wittig Reaction: A [2+2] Cycloaddition?

Eduardo Chamorro, Mario Duque-Noreña, Nestor Gutierrez-Sánchez, Elizabeth Rincón and Luis R. Domingo

J. Org. Chem., 2020, 85, 6675
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A DFT investigation of the catalytic oxidation of benzyl alcohol using graphene oxide

Hassan Chataoui, Ayoub Abdelkader Mekkaoui, Hamid Elmouli, Lahoucine Bahsis, Hafid Anane and Soufiane El Houssame

J Mol Model, 2023, 29
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Unveiling the mechanism, regiochemistry and substituent effects of the [3 + 2] cycloaddition reactions of C, N-diaryl nitrile imine to ethylene derivatives from the molecular electron density theory perspective

Bhaskar Mondal, Luis R. Domingo, Haydar A. Mohammad-Salim and Nivedita Acharjee

Computational and Theoretical Chemistry, 2023, 1230, 114393
DOI: 10.1016/j.comptc.2023.114393

Electrophilic activation of CO2 in cycloaddition reactions towards a nucleophilic carbenoid intermediate: new defying insights from the Molecular Electron Density Theory

Luis R. Domingo, Mar Ríos-Gutiérrez, Eduardo Chamorro and Patricia Pérez

Theor Chem Acc, 2017, 136
DOI: 10.1007/s00214-016-2022-6

An experimental and mechanism study on the regioselective click reaction toward the synthesis of thiazolidinone-triazole

Mahdieh Darroudi, Mahshid Hamzehloueian and Yaghoub Sarrafi

Heliyon, 2021, 7, e06113
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Unveiling the Different Chemical Reactivity of Diphenyl Nitrilimine and Phenyl Nitrile Oxide in [3+2] Cycloaddition Reactions with (R)-Carvone through the Molecular Electron Density Theory

Mar Ríos-Gutiérrez, Luis R. Domingo, M’hamed Esseffar, Ali Oubella and My Youssef Ait Itto

Molecules, 2020, 25, 1085
DOI: 10.3390/molecules25051085

(3+2) Cycloaddition of nitrile oxides to 3а,6-epoxyisoindoles: Limitations and selectivity

Evgeniya R. Shelukho, Sofia A. Zhagrova, Viktoria S. Maslova, Nikita A. Logvinenko, Dmitriy F. Mertsalov, Elena A. Sorokina, Victor N. Khrustalev, Irina A. Kolesnik, Vladimir I. Potkin, Fedor I. Zubkov and Vladimir P. Zaytsev

Tetrahedron, 2026, 195, 135204
DOI: 10.1016/j.tet.2026.135204

Hetero Diels–Alder Cycloaddition of Siloxy Vinylallenes—Synthesis of the Indolizidine Skeleton: Experimental and Computational Studies

Juan Francisco Rodríguez-Caro, Gabriel Vargas-Arana, María del Mar Afonso and José Antonio Palenzuela

Molecules, 2025, 30, 4627
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Microwave-assisted synthesis of novel 5-aminouracil-based compound with DFT calculations

Asmaa M. Fahim, Mona A. Shalaby and Medhat A. Ibrahim

Journal of Molecular Structure, 2019, 1194, 211
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On the Question of Zwitterionic Intermediates in the [3 + 2] Cycloaddition Reactions between C-arylnitrones and Perfluoro 2-Methylpent-2-ene

Katarzyna Mitka, Katarzyna Fela, Aleksandra Olszewska and Radomir Jasiński

Molecules, 2021, 26, 7147
DOI: 10.3390/molecules26237147

Synthesis of tetrazoles through a domino reaction: A molecular electron density theory study of energetics, selectivities, and molecular mechanistic aspects

Saeedreza Emamian and Mousa Soleymani

Journal of Molecular Graphics and Modelling, 2023, 125, 108596
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DFT study of double 1,3-dipolar cycloaddition of nitrilimines with allenoates

Mousa Soleymani

Monatsh Chem, 2018, 149, 2183
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Energetic Aspects and Molecular Mechanism of 3-Nitro-substituted 2-Isoxazolines Formation via Nitrile N-Oxide [3+2] Cycloaddition: An MEDT Computational Study

Ewa Dresler, Aneta Wróblewska and Radomir Jasiński

Molecules, 2024, 29, 3042
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Unveiling Hydrogen Bonding and Solvent Effects on Directed Nitrile Oxide [3 + 2] Cycloaddition Reactions: Selectivity of 2,2-Dimethylpropane Nitrile Oxide with Cyclopentenylbenzamide: An MEDT Study

Sofiane Benmetir, Lakhdar Benhamed, Noureddine Tchouar, Haydar Mohammad-Salim, Jesús Vicente de Julián-Ortiz, Mar Ríos-Gutiérrez and Luis R. Domingo

ACS Omega, 2025, 10, 13868
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Unraveling the Polarization Effect of Sulfur Atom on the Mechanism and Selectivity in the 32CA Involving C–S and C–O Interactions: A Rationalization Study Using Bonding Evolution Theory

Abdelilah Benallou, Hocine Garmes and Habib El Alaoui El Abdallaoui

Chemistry Africa, 2019, 2, 423
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A DFT study on the mechanism of the formation of 1,4,2,3‐dithiadiazinanes by head‐to‐head [3 + 3] cyclodimerization of thiocarbonylS‐imides

Dirk Buddensiek, Grzegorz Mlostoń, Piotr Matczak and Jürgen Voss

J of Physical Organic Chem, 2021, 34
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Docking Survey, ADME, Toxicological Insights, and Mechanistic Exploration of the Diels–Alder Reaction Between Hexachlorocyclopentadiene and Dichloroethylene

Agnieszka Kącka‐Zych, Abdellah Zeroual, Asad Syed and Ali H. Bahkali

J Comput Chem, 2025, 46
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[3+2] Cycloaddition of diaryldiazomethanes with (E)-3,3,3-trichloro-1-nitroprop-1-ene: An experimental, theoretical and structural study

Karolina Kula, Joanna Dobosz, Radomir Jasiński, Agnieszka Kącka-Zych, Agnieszka Łapczuk-Krygier, Barbara Mirosław and Oleg M. Demchuk

Journal of Molecular Structure, 2020, 1203, 127473
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Stereoselective cyclopropanation of olefins through ammonium ylides: A molecular electron density theory study

Arash Amiri, Saeedreza Emamian, Seyed Javad Hosseini and Safa Ali‐Asgari

J of Physical Organic Chem, 2019, 32
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Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity

Luis Domingo, Mar Ríos-Gutiérrez and Patricia Pérez

Molecules, 2016, 21, 748
DOI: 10.3390/molecules21060748

Quasi-RRHO approximation and DFT study for understanding the mechanism and kinetics of nitration reaction of benzonitrile with nitronium ion

Luis R. Domingo, Ahmad Seif, Elham Mazarei, Ehasn Zahedi and Temer S. Ahmadi

Computational and Theoretical Chemistry, 2021, 1199, 113209
DOI: 10.1016/j.comptc.2021.113209

Synthesis, Molecular Electron Density Theory Study, Molecular Docking, and Pharmacological Evaluation of New Coumarin–Sulfonamide–Nitroindazolyl–Triazole Hybrids as Monoamine Oxidase Inhibitors

Mohammed Eddahmi, Gabriella La Spada, Luis R. Domingo, Gérard Vergoten, Christian Bailly, Marco Catto and Latifa Bouissane

IJMS, 2024, 25, 6803
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Viable route and DFT study for the synthesis of optically active limonaketone: A barely available natural feedstock in Cedrus atlantica

Ayoub Abdelkader Mekkaoui, Hicham Ben El Ayouchia, Hafid Anane, Rachid Chahboun, Larbi El Firdoussi and Soufiane El Houssame

Journal of Molecular Structure, 2021, 1235, 130221
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Shedding Light on the Reaction Mechanism of the Catalytic Aza‐Wittig Reaction of 2‐Methylbenzoxazole: A Bonding Evolution Theory Analysis

Joseline Flore Kenmogne Tchidjo, Abel Idrice Adjieufack, Mohamed Chellegui, Vincent Liégeois, Ibrahim Mbouombouo Ndassa and Benoît Champagne

J of Physical Organic Chem, 2026, 39
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A molecular electron density theory study on the [3+2] cycloaddition reaction of 5,5-dimethyl-1-pyrroline N-oxide with 2-cyclopentenone

Mousa Soleymani and Zeinab Kazemi Chegeni

Journal of Molecular Graphics and Modelling, 2019, 92, 256
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Theoretical Study on Asymmetric [2 + 2] Cycloaddition of an Alkynone with a Cyclic Enol Silyl Ether Catalyzed by a Chiral N,N′-Dioxide-Zn(II) Complex

Xiangxiang Meng, Jing Li, Yini Zuo, Changwei Hu and Zhishan Su

Organometallics, 2019, 38, 3111
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A New Insight into the Molecular Mechanism of the Reaction between 2-Methoxyfuran and Ethyl (Z)-3-phenyl-2-nitroprop-2-enoate: An Molecular Electron Density Theory (MEDT) Computational Study

Mikołaj Sadowski, Ewa Dresler, Aneta Wróblewska and Radomir Jasiński

Molecules, 2024, 29, 4876
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Generation of a substituted 1,2,4-thiadiazole ring via the [3+2] cycloaddition reaction of benzonitrile sulfide toward trichloroacetonitrile. A DFT study of the regioselectivity and of the molecular mechanism

Saeedreza Emamian

Comptes Rendus. Chimie, 2015, 18, 1277
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Computational insight into the mechanism and origin of high regioselectivity in the ring-opening cyclization of spirocyclopropanes with stabilized sulfonium ylides by the DFT

Ruyu Zhu, Yan Zhang, Junxia Yang, Yongsheng Yang and Ying Xue

J Mol Model, 2020, 26
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A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitronic ester with methyl acrylate

Haydar A. Mohammad-Salim

Theor Chem Acc, 2021, 140
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A molecular electron density theory study on the [3 + 2] cycloaddition reaction of a 2,4-dienone and a nitrone: regioselectivity, diastereoselectivity, energetic aspects, and molecular mechanism

Mousa Soleymani, Mahdieh Chegeni, Negin Daei and Reza Khazaeinejad

Monatsh Chem, 2024, 155, 601
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Understanding the reaction mechanism of the Lewis acid (MgBr2)-catalysed [3+2] cycloaddition reaction between C-methoxycarbonyl nitrone and 2-propen-1-ol: a DFT study

A. I. Adjieufack, I. M. Ndassa, J. Ketcha Mbadcam, M. Ríos-Gutiérrez and L. R. Domingo

Theor Chem Acc, 2017, 136
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Computational studies of Brønsted acid-catalyzed transannular cycloadditions of cycloalkenone hydrazones

Manuel Pedrón, Jana Sendra, Irene Ginés, Tomás Tejero, Jose L Vicario and Pedro Merino

Beilstein J. Org. Chem., 2023, 19, 477
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Computational mechanistic study of the Diels–Alder reaction between the N-substituted exocyclic oxazolidin-2-one diene and symmetric bis-chalcone

Sabir Messaadia, Fouad Chafaa, Hayet Bouabbaci and Abdelmalek Khorief Nacereddine

Chem Heterocycl Comp, 2025, 61, 341
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Thermal [2+2] Cycloaddition Reactions of Perfluorobicyclo[2.2.0]hex-1(4)-ene with Ethylene, Benzene and Styrene: A MEDT Perspective

Agnieszka Kącka-Zych and Luis R. Domingo

Materials, 2025, 18, 5675
DOI: 10.3390/ma18245675

Following the Molecular Mechanism of Decarbonylation of Unsaturated Cyclic Ketones Using Bonding Evolution Theory Coupled with NCI Analysis

Ehsan Zahedi, Samaneh Shaabani and Abolfazl Shiroudi

J. Phys. Chem. A, 2017, 121, 8504
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Towards Greener Synthesis of Substituted 3-Aminophthalates Starting from 2H-Pyran-2-ones via Diels–Alder Reaction of Acetylenedicarboxylates

Dominik Fendre, Miha Lukšič and Krištof Kranjc

Molecules, 2025, 30, 2271
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Computational model of the formation of novel nitronorbornene analogs via Diels–Alder process

Aleksandra Karaś and Agnieszka Łapczuk

Reac Kinet Mech Cat, 2025, 138, 2671
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Investigating the Mechanism of the Catalytic Intramolecular Aza-Wittig Reaction Involved in the Synthesis of 2-Methylbenzothiazole from the Perspective of Bonding Evolution Theory

Abel Idrice Adjieufack, Benoît Champagne and Vincent Liégeois

Synthesis, 2023, 55, 2070
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Why [2 + 2]-cycloaddition reactions between isocyanates and imines do not occur in Pd-activation conditions?

Alexander S. Novikov

Inorganica Chimica Acta, 2020, 510, 119758
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Activation of p53 signaling and regression of breast and prostate carcinoma cells by spirooxindole-benzimidazole small molecules

Assem Barakat, Saeed Alshahrani, Abdullah Mohammed Al-Majid, Abdullah Saleh Alamary, Matti Haukka, Marwa M. Abu-Serie, Alexander Dömling, Luis R. Domingo and Yaseen A. M. M. Elshaier

Front. Pharmacol., 2024, 15
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Competition of the Addition/Cycloaddition Schemes in the Reaction Between Fluorinated Nitrones and Arylacetylenes: Comprehensive Experimental and DFT Study

Szymon Jarzyński, Andrzej Krempiński, Anna Pietrzak, Radomir Jasiński and Emilia Obijalska

Molecules, 2025, 30, 4578
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Clicking Azides and Alkynes with Poly(pyrazolyl)borate-Copper(I) Catalysts: An Experimental and Computational Study

Lahoucine Bahsis, Hicham Ben El Ayouchia, Hafid Anane, Carmen Ramirez de Arellano, Abdeslem Bentama, El El Hadrami, Miguel Julve, Luis Domingo and Salah-Eddine Stiriba

Catalysts, 2019, 9, 687
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An investigation of the molecular mechanism, chemoselectivity and regioselectivity of cycloaddition reaction between acetonitrile N-Oxide and 2,5-dimethyl-2H-[1,2,3]diazaphosphole: a MEDT study

Abdellah Zeroual, Mar Ríos-Gutiérrez, Mohammed Salah, Habib El Alaoui El Abdallaoui and Luis Ramon Domingo

J Chem Sci, 2019, 131
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Mechanisms of DABCO‐ and DMAP‐catalyzed [2 + 4] cycloaddition reactions of methylallenoate with methyleneindolonone: A DFT study

Yan Li, Tingting Liu and Wenwen Fu

Int J of Quantum Chemistry, 2017, 117
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Sc(OTf)3 Catalyzed Dehydration of 2-(Hydroxy(Phenyl)Methyl)Phenol to ortho-Quinone Methide: a Molecular Electron Density Theory Study

M. Soleymani and M. Goudarzi

J Struct Chem, 2023, 64, 859
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Understanding the molecular mechanism of γ‐elimination of nitrous acid in the framework of the molecular electron density theory

Agnieszka Kącka‐Zych and Radomir Jasiński

J Comput Chem, 2021, 42, 1195
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Biosynthesis of Grandione: An Example of Tandem Hetero Diels-Alder/Retro-Claisen Rearrangement Reaction?

Ramiro F. Quijano-Quiñones, Carolina S. Castro-Segura, Gonzalo J. Mena-Rejón, Mariana Quesadas-Rojas and David Cáceres-Castillo

Molecules, 2018, 23, 2505
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Conceptual DFT study based on the characterization of the local electrophilicity and nucleophilicity for intramolecular Diels-Alder reaction of the trans isomers of 4-[(4E)-4,6-heptadien-1-yl]-2-cyclohepten-1-one

Imane Temer, Asmaa Mostefai and Ali Rahmouni

J Serb Chem Soc, 2025, 90, 727
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Exploring the factors controlling the mechanism and the high stereoselectivity of the polar [3+2] cycloaddition reaction of the N,N'-cyclic azomethine imine with 3-nitro-2-phenyl-2H-chromene. A molecular electron density theory study

Sabir Messaadia, Abdelmalek Khorief Nacereddine and Abdelhafid Djerourou

Chem Heterocycl Comp, 2023, 59, 128
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Mechanistic study of nitrone and maleimide [3 + 2] cycloaddition: a combined DFT, BET study, docking, and ADMET approach from the MEDT perspective

Raghad Mowafak Al-Mokhtar, Haydar Mohammad-Salim and Muheb Algso

Struct Chem, 2025, 36, 1707
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Prediction of the Anticancer Activity of the Fullerene Nanostructure’s Derivatives: DFT Calculations

Hafida Chemouri, Nadjet Deddouche, Mohammed El Amine Zair and Hassina Derbal Habak

Theor Found Chem Eng, 2023, 57, 876
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A dramatic change of kinetic conditions and molecular mechanism of decomposition processes of nitroalkyl carboxylates catalyzed by ethylammonium cations

Agnieszka Kącka and Radomir Jasiński

Computational and Theoretical Chemistry, 2017, 1104, 37
DOI: 10.1016/j.comptc.2017.02.008

Stepwise, zwitterionic course of hetero-Diels–Alder reaction between 1,2,4-triazine molecular systems and 2-cyclopropylidene-1,3-dimethylimidazoline

Radomir Jasiński

Chem Heterocycl Comp, 2022, 58, 260
DOI: 10.1007/s10593-022-03081-y

UV protective textile: Experimental and DFT computational studies on the function of some metal complexes of hydrazide derivatives on cellulose fabrics

Saeed El‐Sayed Saeed, Meaad Aldubayyan, Ahmed N. Al‐Hakimi, Wael A. El‐Sayed, Jawza Sh Alnawmasi, Marwa M. Abd El‐Hady and M. S. A. Abdel‐Mottaleb

Applied Organom Chemis, 2023, 37
DOI: 10.1002/aoc.7140

Understanding the participation of 3-nitropyridine in polar Diels–Alder reactions. A DFT study

Carla M. Ormachea, Pedro M.E. Mancini, María N. Kneeteman and Luis R. Domingo

Computational and Theoretical Chemistry, 2015, 1072, 37
DOI: 10.1016/j.comptc.2015.08.024

Understanding the Regioselectivity and the Molecular Mechanism of [3 + 2] Cycloaddition Reactions between Nitrous Oxide and Conjugated Nitroalkenes: A DFT Computational Study

Ewa Dresler, Aneta Wróblewska and Radomir Jasiński

Molecules, 2022, 27, 8441
DOI: 10.3390/molecules27238441

Understanding the Molecular Mechanism of Thermal and LA-Catalysed Diels–Alder Reactions between Cyclopentadiene and Isopropyl 3-Nitroprop-2-Enate

Ewa Dresler, Aneta Wróblewska and Radomir Jasiński

Molecules, 2023, 28, 5289
DOI: 10.3390/molecules28145289

[3 + 2] Cycloaddition reaction of disubstituted-3-benzylidene succinimide with C, N-disubstituted nitrile imines for synthesizing spiro-heterocycles: A computational study

Gabriel Amankwah, Caroline R. Kwawu, Elliot S. Menkah and Evans Adei

Computational and Theoretical Chemistry, 2023, 1225, 114138
DOI: 10.1016/j.comptc.2023.114138

Mechanistic Study of N‐t‐Butyl Nitrone and Nitroethene (3 + 2) Cycloaddition: A Combined DFT, Docking, and ADMET Approach

Raad Nasrullah Salih, Muheb Algso and Haydar Mohammad‐Salim

Journal of Heterocyclic Chem, 2025, 62, 1328
DOI: 10.1002/jhet.70064

Understanding the Nonlinear Hammett Relationship in Osmylation of Olefins with OsO4–Amine Ligands: Importance of Singlet-Diradical Character

Yi-Hui Deng, Tian-Yu Sun and Yun-Dong Wu

J. Org. Chem., 2024, 89, 11173
DOI: 10.1021/acs.joc.4c00693

Mechanistic Insights into the [3+2] Cycloaddition Reaction of Azomethine Ylides with Methyl Vinyl Ketone in the Triplet Excited State: A Molecular Electron Density Theory Study

Luis R. Domingo, Patricia Pérez and Assem Barakat

Eur J Org Chem, 2025, 28
DOI: 10.1002/ejoc.202500241

Mechanistic Insights into Lewis Acid-Catalyzed Formal [3 + 2] Cycloadditions of Aziridines: A Molecular Electron Density Theory Study

Luis R. Domingo, Patricia Pérez and Maria José Aurell

Molecules, 2026, 31, 509
DOI: 10.3390/molecules31030509

Mpro-SARS-CoV-2 Inhibitors and Various Chemical Reactivity of 1-Bromo- and 1-Chloro-4-vinylbenzene in [3 + 2] Cycloaddition Reactions

Mohammed El Idrissi, Mohamed El Ghozlani, Asli Eşme, Mar Ríos-Gutiérrez, Anas Ouled Aitouna, Mohammed Salah, Habib El Alaoui El Abdallaoui, Abdellah Zeroual, Noureddine Mazoir and Luis R. Domingo

Organics, 2021, 2, 1
DOI: 10.3390/org2010001

The role of the polarity on the mechanism and selectivity in the [3+2] cycloaddition reaction between CF3-ynone ylide and azide group: A quantum chemical investigation

Abdelilah Benallou, Zouhair Lakbaibi, Hocine Garmes and Habib El Alaoui El Abdallaoui

Journal of Fluorine Chemistry, 2019, 219, 79
DOI: 10.1016/j.jfluchem.2018.12.008

Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry

Luis Domingo

Molecules, 2016, 21, 1319
DOI: 10.3390/molecules21101319

Theoretical study on the [4+2] cycloaddition of 1,3-dimethylindole with 2,6-dimethylquinone

Mousa Soleymani

Struct Chem, 2019, 30, 1173
DOI: 10.1007/s11224-018-1259-1

Unveiling the Lewis Acid Catalyzed Diels–Alder Reactions Through the Molecular Electron Density Theory

Luis R. Domingo, Mar Ríos-Gutiérrez and Patricia Pérez

Molecules, 2020, 25, 2535
DOI: 10.3390/molecules25112535

A molecular electron density theory study of the [3 + 2] cycloaddition reaction between an azomethine imine and electron deficient ethylenes

Mar Ríos‐Gutiérrez, Lilia Nasri, Abdelmalek Khorief Nacereddine, Abdelhafid Djerourou and Luis R. Domingo

J of Physical Organic Chem, 2018, 31
DOI: 10.1002/poc.3830

Unveiling the atropoisomerism induced facial selectivity and regioselectivity in the [3 + 2] cycloaddition reaction of benzonitrile oxide with 5-methylenehydantoin from the molecular electron density theory perspective

A. Khannous, S. Jorio, N. Acharjee, Mohammad Azam, K. Min and M. Salah

Computational and Theoretical Chemistry, 2023, 1227, 114243
DOI: 10.1016/j.comptc.2023.114243

Analysis of the possibility and molecular mechanism of carbon dioxide consumption in the Diels-Alder processes

Karolina Kula, Agnieszka Kącka-Zych, Agnieszka Łapczuk-Krygier and Radomir Jasiński

Pure and Applied Chemistry, 2021, 93, 427
DOI: 10.1515/pac-2020-1009

On the Question of Zwitterionic Intermediates in the [3+2] Cycloaddition Reactions between Aryl Azides and Ethyl Propiolate

Ewa Dresler, Przemysław Woliński, Aneta Wróblewska and Radomir Jasiński

Molecules, 2023, 28, 8152
DOI: 10.3390/molecules28248152

Understanding the molecular mechanism of the chlorine atom transfer between ammonia and hypochlorous acid with electron localisation function (ELF)

Michal Michalski and Slawomir Berski

Molecular Physics, 2021, 119
DOI: 10.1080/00268976.2021.1961035

Toward metal- and catalyst-free Reactions: Deciphering the substituent and external electric field effects on the Diels-Alder reaction between ethylene and nitrosoethylene

Letícia Santos Braga, Regina Camargo Bevenino, Daniel Henriques Soares Leal and Teodorico Castro Ramalho

Computational and Theoretical Chemistry, 2023, 1229, 114310
DOI: 10.1016/j.comptc.2023.114310

Mechanistic and Regioselective insights into thermal and ruthenium (II)-catalyzed (3 + 2) cycloadditions of nitrile N-oxide with internal thioalkyne: a combined on Isoxazole derivatives, molecular docking, ADMET approach, MD and PASS simulations from the MEDT perspective

Raghad Mowafak Al-Mokhtar, Haydar Mohammad-Salim and Muheb Algso

Computational and Theoretical Chemistry, 2026, 1256, 115601
DOI: 10.1016/j.comptc.2025.115601

Unveiling the exclusive stereo and site selectivity in [3+2] cycloaddition reactions of a tricyclic strained alkene with nitrile oxides from the molecular electron density theory perspective

Asmita Mondal and Nivedita Acharjee

Chem Heterocycl Comp, 2023, 59, 145
DOI: 10.1007/s10593-023-03176-0

Effect of Steric Congestion on the Stepwise Character and Synchronicity of a 1,3-Dipolar Reaction of a Nitrile Ylide and an Olefin

Seyyed Amir Siadati

Journal of Chemical Research, 2015, 39, 640
DOI: 10.3184/174751915X14448371200600

Theoretical Insight towards Mechanism, Role of NHC and DBU in the Synthesis of Substituted Quinolines

Abhijit Shyam and Paritosh Mondal

ChemistrySelect, 2020, 5, 1300
DOI: 10.1002/slct.201903697

Synthesis, antimicrobial evaluation, molecular docking and theoretical calculations of novel pyrazolo[1,5-a]pyrimidine derivatives

Asmaa M. Fahim and Ahmad M. Farag

Journal of Molecular Structure, 2020, 1199, 127025
DOI: 10.1016/j.molstruc.2019.127025

A theoretical study on the metal-free triazole formation through tandem [3+2] cycloaddition/retro-Diels-Alder reaction of benzyl azide and oxanorbornadienedicarboxylate

Mahshid Hamzehloueian, Rahman Hosseinzadeh and Setayesh Ghandiyar

Journal of Molecular Graphics and Modelling, 2020, 97, 107552
DOI: 10.1016/j.jmgm.2020.107552

Design, Synthesis, Chemical and Biochemical Insights Into Novel Hybrid Spirooxindole-Based p53-MDM2 Inhibitors With Potential Bcl2 Signaling Attenuation

Yasmine M. Abdel Aziz, Gehad Lotfy, Mohamed M. Said, El Sayed H. El Ashry, El Sayed H. El Tamany, Saied M. Soliman, Marwa M. Abu-Serie, Mohamed Teleb, Sammer Yousuf, Alexander Dömling, Luis R. Domingo and Assem Barakat

Front. Chem., 2021, 9
DOI: 10.3389/fchem.2021.735236

The possibility of using C20 fullerene and graphene as semiconductor segments for detection, and destruction of cyanogen-chloride chemical agent

Parvaneh Pakravan and Seyyed Amir Siadati

Journal of Molecular Graphics and Modelling, 2017, 75, 80
DOI: 10.1016/j.jmgm.2016.12.001

Mechanistic Aspects of [3+2] Cycloaddition Reaction of Trifluoroacetonitrile with Diarylnitrilimines in Light of Molecular Electron Density Theory Quantum Chemical Study

Agnieszka Łapczuk and Mar Ríos-Gutiérrez

Molecules, 2024, 30, 85
DOI: 10.3390/molecules30010085

A theoretical approach to the corrosion inhibition of iron in acidic solution by a green formulation derived from Nigella sativa L seeds oil

Mohamed Chellouli, M'hamed Touil, Mohamed Berradi, Najoua Labjar, Abderrahim El Bachiri, Mohamed Choukairi and Maria Pia Casaletto

Computational and Theoretical Chemistry, 2024, 1236, 114574
DOI: 10.1016/j.comptc.2024.114574

Three-component coupling reaction of the C60 fullerene, indole and propargyl bromide: a theoretical study

Mousa Soleymani, Hossein Dashti Khavidaki and Mehdi Hosseini

Reac Kinet Mech Cat, 2020, 130, 75
DOI: 10.1007/s11144-020-01776-x

A molecular electron density theory study of the [3 + 2] cycloaddition reaction of 1,4-diphosphorinium-3-olates with methyl acrylate and methyl methacrylate

Dhanashree Hallooman, Mar Ríos-Gutiérrez, Lydia Rhyman, Ibrahim A. Alswaidan, Luis R. Domingo and Ponnadurai Ramasami

Theor Chem Acc, 2020, 139
DOI: 10.1007/s00214-020-02637-5

Molecular mechanism of Hetero Diels-Alder reactions between (E)-1,1,1-trifluoro-3-nitrobut-2-enes and enamine systems in the light of Molecular Electron Density Theory

Agnieszka Kącka-Zych and Radomir Jasiński

Journal of Molecular Graphics and Modelling, 2020, 101, 107714
DOI: 10.1016/j.jmgm.2020.107714

A theoretical investigation of the regio- and stereoselectivities of the [3 + 2] cycloaddition reaction between ethyl vinyl ether and substituted α-alkoxynitrones

Zahia Houiene, Rim Gharbi, Marwa Manachou and Lotfi Belkhiri

Theor Chem Acc, 2022, 141
DOI: 10.1007/s00214-022-02874-w

Understanding the Mechanism and Selectivities of the Reaction of Meta-Chloroperbenzoic Acid and Dibromocarbene with β-Himachalene: A DFT Study

Sana El Hamidi, Malika Khnifira, El Mokhtar Lemdek, Redouan Hammal, Noureddine Barka, M’hamed Sadiq, Ahmed Benharref, Ahmed Chekroun, Hssaine Zgou and Mohamed Abdennouri

Heteroatom Chemistry, 2020, 2020, 1
DOI: 10.1155/2020/8885991

Prediction of Chemical Reactivity Parameters via Data‐Driven Approach

Sadhana Barman and Utpal Sarkar

Advcd Theory and Sims, 2025, 8
DOI: 10.1002/adts.202401517

[3 + 2] cycloaddition reaction ofN,N′cyclic azomethine imines toward highly electron‐deficient nitroalkenes: A molecular electron density theory study

Sayyed Mohsen Babazadeh, Saeedreza Emamian and Ehsan Zahedi

J of Physical Organic Chem, 2019, 32
DOI: 10.1002/poc.3925

Deciphering the Curly Arrow Representation and Electron Flow for the 1,3-Dipolar Rearrangement between Acetonitrile Oxide and (1S,2R,4S)-2-Cyano-7-oxabicyclo[2.2.1]hept-5-en-2-yl Acetate Derivatives

Abel Idrice Adjieufack, Cyrille Nouhou Nana, Joseph Ketcha-Mbadcam, Ibrahim Mbouombouo Ndassa, Juan Andrés, Mónica Oliva and Vicent Sixte Safont

ACS Omega, 2020, 5, 22215
DOI: 10.1021/acsomega.0c02371

A DFT study on the mechanism and selectivity of [3 + 2] cycloaddition reactions leading to pyrole[2,1-a] phthalazine compounds

Marjan Lotfi, Mahshid Hamzehloueian and Mina Haghdadi

Theor Chem Acc, 2021, 140
DOI: 10.1007/s00214-021-02756-7

A DFT Study of Mechanism, Diastereoselectivity, and Solvent Effects on the 1,3-Dipolar Cycloaddition Reaction between N-Methyltrichloromethylnitrone and Maleimide Derivatives

S. Tliba, W. Yahia, Y. Adjeroud, K. Seddiki and M. Liacha

Russ J Gen Chem, 2024, 94, 1375
DOI: 10.1134/S107036322406015X

Advanced Molecular Electron Density Theory Study of the Substituent Effects in Nucleophilic Substitution Reactions

Luis R. Domingo, Patricia Pérez, Mar Ríos-Gutiérrez and María José Aurell

ACS Omega, 2025, 10, 30194
DOI: 10.1021/acsomega.5c00957

In situ TEM observation of controlled growth of two-dimensional WS2 with vertically aligned layers and high-temperature stability

Yanan Zhang, Zhi Zhang, Yongfa Cheng, Feng Cheng, Longfei Wang, Nishuang Liu, Luying Li, Jun Su and Yihua Gao

Nano Energy, 2020, 67, 104221
DOI: 10.1016/j.nanoen.2019.104221

Understanding the uniqueness of the stepwise [4 + 1] cycloaddition reaction between conjugated nitroalkenes and electrophilic carbene systems with a molecular electron density theory perspective

Agnieszka Kącka‐Zych

Int J of Quantum Chemistry, 2021, 121
DOI: 10.1002/qua.26440

Aromaticity in Pericyclic Transition State Structures? A Critical Rationalisation Based on the Topological Analysis of Electron Density

Luis R. Domingo, Mar Ríos‐Gutiérrez, Eduardo Chamorro and Patricia Pérez

ChemistrySelect, 2016, 1, 6026
DOI: 10.1002/slct.201601384

Unveiling the cb‐type Intramolecular [3+2] Cycloaddition Reactions of Fluorinated Azomethine Ylides to Ester Carbonyls with a Molecular Electron Density Theory Perspective

Luis R. Domingo, M. Ríos‐Gutiérrez and Nivedita Acharjee

ChemistrySelect, 2022, 7
DOI: 10.1002/slct.202201845

An MEDT Study of the Reaction Mechanism and Selectivity of the Hetero-Diels–Alder Reaction Between 3-Methylene-2,4-Chromandione and Methyl Vinyl Ether

Abderrazzak Bouhaoui, Aziz Moumad, Luis R. Domingo and Latifa Bouissane

Molecules, 2024, 29, 5109
DOI: 10.3390/molecules29215109

Elucidating the origin of selectivity of [3 + 2]-cycloaddition reactions between thioketone and carbohydrate-derived nitrones by the DFT

Junxia Yang, Yan Zhang, Yongsheng Yang and Ying Xue

J Mol Model, 2019, 25
DOI: 10.1007/s00894-019-4104-6

Elucidating the mechanism and selectivity of [3 + 2] cycloaddition: a DFT and molecular docking investigation of the reaction of 6-butoxy-5,6-dihydro-4H-1,2-oxazine 2-oxide with dimethyl maleate

Haydar Mohammad-Salim, Jesus Vicente de Julián-Ortiz, Kholood A. Dahlous, Mohammad Shahidul Islam, Tahani Mazyad Almutairi and Sofiane Benmetir

Struct Chem, 2025, 36, 339
DOI: 10.1007/s11224-024-02373-7

Experimental and Theoretical DFT Study on Synthesis of Sterically Crowded 2,3,3,(4)5‐Tetrasubstituted‐4‐nitroisoxazolidines via 1,3‐Dipolar Cycloaddition Reactions Between Ketonitrones and Conjugated Nitroalkenes

Radomir Jasiński, Kamila Mróz and Agnieszka Kącka

Journal of Heterocyclic Chem, 2016, 53, 1424
DOI: 10.1002/jhet.2442

Intramolecular [3 + 2] Cycloaddition Reactions of Unsaturated Nitrile Oxides. A Study from the Perspective of Bond Evolution Theory (BET)

Abel Idrice Adjieufack, Vincent Liégeois, Ibrahim Ndassa Mboumbouo, Joseph Ketcha Mbadcam and Benoît Champagne

J. Phys. Chem. A, 2018, 122, 7472
DOI: 10.1021/acs.jpca.8b06711

Unravelling the Mysteries of the [3+2] Cycloaddition Reactions

Mar Ríos‐Gutiérrez and Luis R. Domingo

Eur J Org Chem, 2019, 2019, 267
DOI: 10.1002/ejoc.201800916

Understanding the mechanism of the 1,3-dipolar cycloaddition reaction between a thioformaldehyde S-oxide and cyclobutadiene: Competition between the stepwise and concerted routes

Bita Mohtat, Seyyed Amir Siadati and Mohammad A Khalilzadeh

Progress in Reaction Kinetics and Mechanism, 2019, 44, 213
DOI: 10.1177/1468678319845863

The Molecular Mechanism of the Formation of Four-Membered Cyclic Nitronates and Their Retro (3 + 2) Cycloaddition: A DFT Mechanistic Study

Agnieszka Kącka-Zych

Molecules, 2021, 26, 4786
DOI: 10.3390/molecules26164786

The Effect of Position Replacement of Functional Groups on the Stepwise character of 1,3‐Dipolar Reaction of a Nitrile Oxide and an Alkene

Seyyed Amir Siadati

Helvetica Chimica Acta, 2016, 99, 273
DOI: 10.1002/hlca.201500165

Unveiling [3 + 2] cycloaddition reactions of pyridinium bis(methoxycarbonyl)methylides and pyridinium dicyanomethylides with cyclooctyne for indolizine synthesis from the molecular electron density theory perspective

Asmita Mondal, Nivedita Acharjee and Debnath Palit

Struct Chem, 2024, 35, 455
DOI: 10.1007/s11224-023-02193-1

Understanding the regioselectivity of the copper(I)- and ruthenium(II)- catalyzed [3 + 2] cycloadditions of azido derivative of ribose with terminal alkyne: a theoretical study

Youcef Yousfi, Wafaa Benchouk and Sidi Mohamed Mekelleche

Theor Chem Acc, 2021, 140
DOI: 10.1007/s00214-020-02693-x

Unveiling the Substituent Effects in the Stereochemistry of [3+2] Cycloaddition Reactions of Aryl‐ and Alkyldiazomethylphosphonates with Norbornadiene within a MEDT Perspective

Luis R Domingo and Nivedita Acharjee

ChemistrySelect, 2021, 6, 10722
DOI: 10.1002/slct.202102942

The synthesis and the mechanism of a five-membered ring formation between an isothiocyanate and an amide leading to the yield of Enzalutamide anticancer API; a joint experimental and theoretical study

Seyyed Amir Siadati, Shakiba Davoudi, Mehdi Soheilizad, Loghman Firoozpour, Meghdad Payab, Saeid Bagherpour and Shahla Kolivand

Journal of Molecular Structure, 2023, 1280, 135057
DOI: 10.1016/j.molstruc.2023.135057

Experimental and Computational Studies on Stepwise [3+2]‐Cycloadditions of Diaryldiazomethanes with Electron‐Deficient Dimethyl (E)‐ and (Z)‐2,3‐Dicyanobutenedioates

Grzegorz Mlostoń, Małgorzata Celeda, Radomir Jasiński and Heinz Heimgartner

Eur J Org Chem, 2019, 2019, 422
DOI: 10.1002/ejoc.201800837

Competition between one-step and two-step mechanism in polar [3 + 2] cycloadditions of (Z)-C-(3,4,5-trimethoxyphenyl)-N-methyl-nitrone with (Z)-2-EWG-1-bromo-1-nitroethenes

Radomir Jasiński

Computational and Theoretical Chemistry, 2018, 1125, 77
DOI: 10.1016/j.comptc.2018.01.009

Indenoquinoxaline‐Based Spiro‐Heterocycles: Synthesis, Structural Characterization, MEDT Study, and Dual Inhibition of Kinase‐Related Enzymes EGFR and VEGFR2

Abdulmajeed Abdullah Alayyaf, Abdullah Saleh Alamary, Mohammad Shahidul Islam, M. Ali, Assem Barakat, Ahmed Bari, Luis R. Domingo, Khaled M. Darwish, Mona A. Khamis, Marwan Emara, Amany M. Elshamy, Tebyan O. Mirgany and Mohamed S. Nafie

Chemistry & Biodiversity, 2026, 23
DOI: 10.1002/cbdv.202501597

The First Examples of [3+2] Cycloadditions with the Participation of (E)-3,3,3-Tribromo-1-Nitroprop-1-Ene

Karolina Zawadzińska, Zuzanna Gadocha, Kamila Pabian, Aneta Wróblewska, Ewelina Wielgus and Radomir Jasiński

Materials, 2022, 15, 7584
DOI: 10.3390/ma15217584

Newly synthesized (R)-carvone-derived 1,2,3-triazoles: structural, mechanistic, cytotoxic and molecular docking studies

Mouhi Eddine Hachim, Ali Oubella, Said Byadi, Mourad Fawzi, Yassine Laamari, Lahoucine Bahsis, Aziz Aboulmouhajir, Hamid Morjani, Črtomir Podlipnik, Aziz Auhmani and My Youssef Ait Itto

Journal of Biomolecular Structure and Dynamics, 2022, 40, 7205
DOI: 10.1080/07391102.2021.1894984

Mechanistic details of domino [3+2] cycloaddition/[3,3] sigmatropic shift reactions of N-vinyl nitrones with isocyanates

Abdul Rashid Umar, Benedicta Donkor and Ernest Opoku

Computational and Theoretical Chemistry, 2022, 1210, 113643
DOI: 10.1016/j.comptc.2022.113643

The aromatic character of the transition state structures (TSs) involved in pseudocyclic reactions of fluorinated compounds

Abdelilah Benallou and Habib El Alaoui El Abdallaoui

Journal of Fluorine Chemistry, 2020, 229, 109421
DOI: 10.1016/j.jfluchem.2019.109421

Understanding the Origin of the Regioselectivity in Non-Polar [3+2] Cycloaddition Reactions through the Molecular Electron Density Theory

Luis Domingo, Mar Ríos Gutiérrez and Jorge Castellanos Soriano

Organics, 2020, 1, 19
DOI: 10.3390/org1010003

On the Question of the Course of the Hetero Diels–Alder Reactions Between N-(2,2,2-Trichloroethylidene)Carboxamides and Dicyclohexylcarbodiimide: A New Case of the Stepwise Zwitterionic Cycloaddition Process

Przemysław Woliński, Karolina Zawadzińska-Wrochniak, Ewa Dresler and Radomir Jasiński

Molecules, 2025, 30, 2692
DOI: 10.3390/molecules30132692

The concern of emergence of multi-station reaction pathways that might make stepwise the mechanism of the 1,3-dipolar cycloadditions of azides and alkynes

Bita Mohtat, Seyyed Amir Siadati, Mohammad Ali Khalilzadeh and Daryoush Zareyee

Journal of Molecular Structure, 2018, 1155, 58
DOI: 10.1016/j.molstruc.2017.10.034

Intramolecular Versus Intermolecular Diels–Alder Reactions: Insights from Molecular Electron Density Theory

Luis R. Domingo and Patricia Pérez

Molecules, 2025, 30, 2052
DOI: 10.3390/molecules30092052

Synthesis of Some Pyrimidine, Pyrazole, and Pyridine Derivatives and Their Reactivity Descriptors

Nour E. A. Abd El-Sattar, Eman H. K. Badawy and M. S. A. Abdel-Mottaleb

Journal of Chemistry, 2018, 2018, 1
DOI: 10.1155/2018/8795061

A Molecular Electron Density Theory Study of the Chemoselectivity, Regioselectivity, and Diastereofacial Selectivity in the Synthesis of an Anticancer Spiroisoxazoline derived from α-Santonin

Luis R. Domingo, Mar Ríos-Gutiérrez and Nivedita Acharjee

Molecules, 2019, 24, 832
DOI: 10.3390/molecules24050832

Shedding light on the factors controlling the mechanism, selectivity and reactivity of the Diels–Alder reactions between substituted pyridinones and ethylenes: a MEDT study

Brahim Bayoud, Leila Barama, Abdelmalek Khorief Nacereddine and Abdelhafid Djerourou

Molecular Physics, 2021, 119, e1828635
DOI: 10.1080/00268976.2020.1828635

Deciphering the Mechanism of Silver Catalysis of “Click” Chemistry in Water by Combining Experimental and MEDT Studies

Hicham Ben El Ayouchia, Lahoucine Bahsis, Ismail Fichtali, Luis R. Domingo, Mar Ríos-Gutiérrez, Miguel Julve and Salah-Eddine Stiriba

Catalysts, 2020, 10, 956
DOI: 10.3390/catal10090956

A molecular electron density theory investigation of the molecular mechanism, regioselectivity, stereoselectivity and chemoselectivity of cycloaddition reaction between acetonitrile N-oxide and 2,5-dimethyl-2H-[1,2,3]diazarsole

Abdellah Zeroual, Mar Ríos-Gutiérrez, Mohamed El Ghozlani, Mohammed El Idrissi, Anas Ouled Aitouna, Mohammed Salah, Habib El Alaoui El Abdallaoui and Luis Ramon Domingo

Theor Chem Acc, 2020, 139
DOI: 10.1007/s00214-020-2547-6

A Molecular Electron Density Theory Study of the Role of the Copper Metalation of Azomethine Ylides in [3 + 2] Cycloaddition Reactions

Luis R. Domingo, Mar Ríos-Gutiérrez and Patricia Pérez

J. Org. Chem., 2018, 83, 10959
DOI: 10.1021/acs.joc.8b01605

The Participation of 3,3,3-Trichloro-1-nitroprop-1-ene in the [3 + 2] Cycloaddition Reaction with Selected Nitrile N-Oxides in the Light of the Experimental and MEDT Quantum Chemical Study

Karolina Zawadzińska, Mar Ríos-Gutiérrez, Karolina Kula, Przemysław Woliński, Barbara Mirosław, Tomasz Krawczyk and Radomir Jasiński

Molecules, 2021, 26, 6774
DOI: 10.3390/molecules26226774

Synthesis of spiropyrrolidine oxindoles from isatin-THβC derived azomethine ylide and 3-arylidene-chroman-4-ones

Maneesh Mohan, A.A. Amalkrishnan, E.G. Jayasree, K.S Sandhya, S. Sreejith and Ani Deepthi

Journal of Molecular Structure, 2026, 1352, 144474
DOI: 10.1016/j.molstruc.2025.144474

A [1 + 2] cycloaddition instead of usual [2 + 3] cycloaddition between the B12N12 cluster and methyl azide: Potential energy surface calculations and Born–Oppenheimer molecular dynamics simulations

Parvaneh Pakravan and Seyyed Amir Siadati

Progress in Reaction Kinetics and Mechanism, 2020, 45
DOI: 10.1177/1468678319900581

Concerted Albeit Not Pericyclic Cycloadditions: Understanding the Mechanism of the (4+3) Cycloaddition between Nitrones and 1,2‐Diaza‐1,3‐dienes

Manuel Pedrón, Ignacio Delso, Tomás Tejero and Pedro Merino

Eur J Org Chem, 2019, 2019, 391
DOI: 10.1002/ejoc.201800663

A Molecular Electron Density Theory Study for the Synthesis of Spirocyclic and Tricyclic Isoxazolines and Their Molecular Docking Evaluation for Antituberculosis Activity

Asmita Mondal, Luis R. Domingo, Haydar A. Mohammad‐Salim and Nivedita Acharjee

J of Physical Organic Chem, 2025, 38
DOI: 10.1002/poc.70028

A Molecular Electron Density Theory Study of the Reactivity and Selectivities in [3 + 2] Cycloaddition Reactions of C,N-Dialkyl Nitrones with Ethylene Derivatives

Luis R. Domingo, Mar Ríos-Gutiérrez and Patricia Pérez

J. Org. Chem., 2018, 83, 2182
DOI: 10.1021/acs.joc.7b03093

Unraveling the sequence of electron flow along the cyclocondensation reaction between ciprofloxacin and thiosemicarbazide through the bonding evolution theory

Maraf Bake Mbah, Abel Idrice Adjieufack, Charnel Nguemo Nguimkeu, Alhadji Malloum, Auguste Abouem A Zintchem, Gouet Bebga and Ibrahim Mbouombouo Ndassa

Journal of Molecular Graphics and Modelling, 2022, 113, 108141
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A DFT study of the mechanism and the regioselectivity of [3 + 2] cycloaddition reactions of nitrile oxides with α,β-acetylenic aldehyde

Chafia Sobhi, Abdelmalek Khorief Nacereddine, Lilia Nasri, Zohra Lechtar and Abdelhafid Djerourou

Molecular Physics, 2016, 114, 3193
DOI: 10.1080/00268976.2016.1224395

Unveiling the mechanism and selectivity of [3+2] cycloaddition reactions of benzonitrile oxide to ethyl trans-cinnamate, ethyl crotonate and trans-2-penten-1-ol through DFT analysis

Khalid Abbiche, Nivedita Acharjee, Mohammed Salah, Mustapha Hilali, Abdelatif Laknifli, Najia Komiha and Khadija Marakchi

J Mol Model, 2020, 26
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Inactivation possibility of pyrene by C 20 fullerene via cycloaddition reactions: A theoretical study

Mousa Soleymani and Hossein Dashti Khavidaki

Computational and Theoretical Chemistry, 2017, 1112, 37
DOI: 10.1016/j.comptc.2017.04.014

Synthesis of exo-Imidazolidin-2-one Dienes, Their Isomerization, and Selectivity in Diels–Alder Cycloadditions

Carlos Espinoza-Hicks, Pablo Montoya, Rafael Bautista, Hugo A. Jiménez-Vázquez, Luz M. Rodríguez-Valdez, Alejandro A. Camacho-Dávila, Fernando P. Cossío, Francisco Delgado and Joaquín Tamariz

J. Org. Chem., 2018, 83, 5347
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Unveiling the high reactivity of benzyne in the formal [3+2] cycloaddition reactions towards thioamides through the Molecular Electron Density Theory

Lydia Rhyman, Mar Ríos-Gutiérrez, Luis R. Domingo and Ponnadurai Ramasami

Tetrahedron, 2020, 76, 131458
DOI: 10.1016/j.tet.2020.131458

Diels‐Alder Reaction of Oxazolidine‐fused Butadienes Toward Alkenes: Shedding Light on the Energetics, Selectivities, and Molecular Mechanistic Aspects by a Density Functional Theory Study

Saeedreza Emamian and Majid Salami

ChemistrySelect, 2023, 8
DOI: 10.1002/slct.202300710

Cobalt(II)‐Nitromethane Complex as an Efficient Catalyst Of Demanding Diels‐Alder Reactions on the Example of an Anthracene‐Chalcone System

Michał J. Jadwiszczak, Ewa K. Nawrocka, Piotr Kwiatkowski, Piotr J. Leszczyński and Przemysław J. Malinowski

ChemCatChem, 2024, 16
DOI: 10.1002/cctc.202400624

Theoretical insight into the mechanism and selectivity of the [3 + 2] cycloaddition reaction of N-methyl-1-phenylmethanimine oxide and bicyclopropylidene from the MEDT perspective

Haydar A. Mohammad-Salim and Jesus Vicente de Julián-Ortiz

Struct Chem, 2024, 35, 541
DOI: 10.1007/s11224-023-02206-z

Catalyst-free [3 + 2] cycloaddition reaction of oxa-, aza-, and thio-bicyclic alkenes with cyclic and acyclic nitrones: A mechanistic study

George Baffour Pipim and Ernest Opoku

Computational and Theoretical Chemistry, 2022, 1214, 113790
DOI: 10.1016/j.comptc.2022.113790

Unveiling the Chemo‐ and Regioselectivity of the [3+2] Cycloaddition Reaction between 4‐Chlorobenzonitrile Oxide and β‐Aminocinnamonitrile with a MEDT Perspective**

Luis R Domingo and Nivedita Acharjee

ChemistrySelect, 2021, 6, 4521
DOI: 10.1002/slct.202100978

A Molecular Electron Density Theory Study of the [3+2] Cycloaddition Reaction of Pseudo(mono)radical Azomethine Ylides with Phenyl Vinyl Sulphone

Mar Ríos-Gutiérrez, Assem Barakat and Luis R. Domingo

Organics, 2022, 3, 122
DOI: 10.3390/org3020010

Unveiling Intramolecular [3+2] Cycloaddition Reactions Leading to Functionalized Heterocycles in the Light of Molecular Electron Density Theory

Bhaskar Mondal, Luis R Domingo, Haydar A. Mohammad‐Salim and Nivedita Acharjee

ChemPhysChem, 2025, 26
DOI: 10.1002/cphc.202401106

Unveiling [3 + 2] Cycloaddition Reactions of N-Methyl-C-3-Bromophenyl-Nitrone to Dimethyl Maleate: Molecular Electron Density Theory Perspective

Sabir A. Mohammed Salih, Huda A. Basheer and Haydar A. Mohammad-Salim

J. Mex. Chem. Soc., 2022, 66
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Mechanistic studies on stereoselective domino [4 + 2]/retro[3 + 2]/[3 + 2] cycloaddition reactions of oxadiazoles with strained and unstrained cycloalkenes

Abdul Rashid Umar and Ernest Opoku

Theor Chem Acc, 2022, 141
DOI: 10.1007/s00214-022-02872-y

Does Cr(CO)3 Really behave as Catalyst in the Diels‐Alder Reaction of Styrene with Cyclopentadiene? A Molecular Electron Density Theory Study

Luis R. Domingo, María José Aurell and Mar Ríos‐Gutiérrez

ChemistrySelect, 2022, 7
DOI: 10.1002/slct.202201435

Revealing the cyclization selectivity in intramolecular [3 + 2] cycloaddition reactions of allenic nitrones from the molecular electron density theory perspective

Barsali Banerjee, Nivedita Acharjee and Debnath Palit

Struct Chem, 2024, 35, 209
DOI: 10.1007/s11224-023-02175-3

Synthesis and Characterization of New Spirooxindoles Including Triazole and Benzimidazole Pharmacophores via [3+2] Cycloaddition Reaction: An MEDT Study of the Mechanism and Selectivity

Saeed Alshahrani, Abdullah Al-Majid, Abdullah Alamary, M. Ali, Mezna Altowyan, Mar Ríos-Gutiérrez, Sammer Yousuf and Assem Barakat

Molecules, 2023, 28, 6976
DOI: 10.3390/molecules28196976

Understanding the Reactivity of C-Cyclopropyl-N-Methylnitrone Participating in [3+2] Cycloaddition Reactions Towards Styrene with a Molecular Electron Density Theory Perspective

Haydar A. Mohammad-Salim

J. Mex. Chem. Soc., 2021, 65
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Understanding the mechanism and regio‐ and stereo selectivity of [3 + 2] cycloaddition reactions between substituted azomethine ylide and 3,3,3‐trifluoro‐1‐nitroprop‐1‐ene, within the molecular electron density theory

Chafia Sobhi, Lynda Merzoud, Souad Bouasla, Abdelmalek Khorief Nacereddine, Christophe Morell and Henry Chermette

J Comput Chem, 2023, 44, 1208
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On the question of zwitterionic intermediates in 1,3-dipolar cycloadditions between hexafluoroacetone and sterically crowded diazocompounds

Radomir Jasiński

Journal of Fluorine Chemistry, 2015, 176, 35
DOI: 10.1016/j.jfluchem.2015.04.020

A molecular electron density theory study of the chemo- and regioselective [3 + 2] cycloaddition reactions between trifluoroacetonitrile N-oxide and thioketones

Saeedreza Emamian, Tian Lu, Luis. R. Domingo, Leily Heidarpoor Saremi and Mar Ríos-Gutiérrez

Chemical Physics, 2018, 501, 128
DOI: 10.1016/j.chemphys.2017.12.019

Unveiling the molecular mechanisms of the cycloaddition reactions of aryl hetaryl thioketones and C,N-disubstituted nitrilimines

George Baffour Pipim and Ernest Opoku

J Mol Model, 2021, 27
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Understand the Specific Regio- and Enantioselectivity of Fluostatin Conjugation in the Post-Biosynthesis

Yuanqi Wang, Changsheng Zhang, Yi-Lei Zhao, Rosalinda Zhao and Kendall N. Houk

Biomolecules, 2020, 10, 815
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Computational exploration of the (3 + 2) cycloaddition reactions of 3,5-bis-(arylidene)-1-methylpiperidine-4-one with C-substituted-N-phenyl nitrones for the formation of isoxazolidine derivatives

Anthony Tawiah, Gabriel Amankwah, Komla Emmanuel Oyetey, Benjamin Gyedu Akonor and Evans Adei

J Mol Model, 2025, 31
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Unveiling the mechanism and selectivity of the [3 + 2] cycloaddition reactions of nitrone with acetylene derivatives leading to anticancer 4-isoxazoline derivatives from the MEDT perspective

Moulay Driss Mellaoui, Khalid Abbiche, Nivedita Acharjee, Haydar Mohammad-Salim, Abdallah Imjjad, Rachid Boutiddar, Khadija Marakchi, Souad El Issami and Hanane Zejli

Computational and Theoretical Chemistry, 2024, 1237, 114619
DOI: 10.1016/j.comptc.2024.114619

A molecular electron density theory study of hydrogen bond catalysed polar Diels–Alder reactions of α,β-unsaturated carbonyl compounds

Luis R. Domingo, Patricia Pérez, Mar Ríos-Gutiérrez and M. José Aurell

Tetrahedron Chem, 2024, 10, 100064
DOI: 10.1016/j.tchem.2024.100064

S_EAr Mechanism of the Products of 1,2-Dimethoxybenzene and a Captodative Olefin: A Theoretical Approach

René Santana-García, Judit Aviña-Verduzco, Rafael Herrera-Bucio and Pedro Navarro-Santos

CC, 2024, 12, 57
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Exploring effects of the trifluoromethyl substituent on the chemoselectivity and regioselectivity of [3+2] cycloadditions of thiocarbonyl S‐methanides with α, β‐unsaturated ketones

Seyed J. Hosseini

J Chinese Chemical Soc, 2020, 67, 703
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Boryl radical-mediated halogen-atom transfer enables arylation of alkyl halides with electrophilic and nucleophilic coupling partners

Zhenhua Zhang, Michael J. Tilby and Daniele Leonori

Nat. Synth, 2024, 3, 1221
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A density functional theory study on the [3 + 2] cycloaddition of N-(p-methylphenacyl)benzothiazolium ylide and 1-nitro-2-(p-methoxyphenyl) ethene: the formation of two diastereomeric adducts via two different mechanisms

Mousa Soleymani

Theor Chem Acc, 2019, 138
DOI: 10.1007/s00214-019-2477-3

MEDT analysis of mechanism and selectivities in non-catalyzed and lewis acid-catalyzed diels–alder reactions between R-carvone and isoprene

Khadija El Idrissi, Mohamed Abdoul-Hakim, Na’il Saleh, Hocine Garmes, Asad Syed, Mar Ríos-Gutiérrez, Bilal Ahamad Paray, Meenakshi Verma, Abdellah Zeroual and Luis R. Domingo

Sci Rep, 2024, 14
DOI: 10.1038/s41598-024-67351-9

β-Trifluoromethylated nitroethenes in Diels-Alder reaction with cyclopentadiene: A DFT computational study

Radomir Jasiński

Journal of Fluorine Chemistry, 2018, 206, 1
DOI: 10.1016/j.jfluchem.2017.12.008

Exploring the Effects of Water on the Mechanism of the Catalyst-Free Reaction between Isatin and 3-Methyl-2-pyrazolin-5-one from the Mixed Implicit/Explicit Multiple Types of Water Clusters

Jianming Zhao, Xudong Liu, Yan Zhang and Ying Xue

J. Phys. Chem. B, 2022, 126, 249
DOI: 10.1021/acs.jpcb.1c08636

Computational Study on the Mechanism of Cycloaddition Reactions of Bissulfonyl-1,3-butadiene with Some Alkenes

Sepideh Masoumifar, Mina Haghdadi and Hassan Ghasemnejad Bosra

LOC, 2020, 17, 735
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Exploring the Mechanism of the Intramolecular Diels–Alder Reaction of (2E,4Z,6Z)-2(allyloxy)cycloocta-2,4,6-trien-1-one Using Bonding Evolution Theory

Abel Idrice Adjieufack, Jean Moto Ongagna, Jean Serge Essomba, Monique Bassomo Ewonkem, Mónica Oliva, Vicent Sixte Safont and Juan Andrés

Molecules, 2023, 28, 6755
DOI: 10.3390/molecules28196755

Mechanistic insights into (3 + 2) cycloaddition of glutaraldehyde-N-Aryl nitrone with cinnamaldehyde: Electron density, docking, and molecular dynamics analysis

Raad Nasrullah Salih, Haydar Mohammad-Salim and Muheb Algso

Struct Chem, 2026
DOI: 10.1007/s11224-025-02698-x

The Azide-Allene Dipolar Cycloaddition: Is DFT Able to Predict Site- and Regio-Selectivity?

Giorgio Molteni and Alessandro Ponti

Molecules, 2021, 26, 928
DOI: 10.3390/molecules26040928

A Molecular Electron Density Theory Study of the Competitiveness of Polar Diels–Alder and Polar Alder-ene Reactions

Luis R. Domingo, Mar Ríos-Gutiérrez and Patricia Pérez

Molecules, 2018, 23, 1913
DOI: 10.3390/molecules23081913

On the question of the transformation of amino acids into aldimine N-oxides (nitrones): molecular electron density theory (MEDT) considerations

Mikołaj Sadowski, Karolina Kula and Radomir Jasiński

Monatsh Chem, 2026, 157, 73
DOI: 10.1007/s00706-025-03409-2

Is the pericyclic transition structure of aza-Diels-Alder reaction aromatic?

Abdelilah Benallou, Said Kerraj, Habib El Alaoui El Abdallaoui and Hocine Garmes

Journal of Molecular Graphics and Modelling, 2019, 91, 119
DOI: 10.1016/j.jmgm.2019.06.005

On the question of selective protocol for the preparation of juglone via (4+2) cycloaddition involving 3-hydroxypyridazine: DFT mechanistic study

Radomir Jasiński

Chem Heterocycl Comp, 2023, 59, 179
DOI: 10.1007/s10593-023-03180-4

Revealing the Critical Role of Global Electron Density Transfer in the Reaction Rate of Polar Organic Reactions within Molecular Electron Density Theory

Luis R. Domingo and Mar Ríos-Gutiérrez

Molecules, 2024, 29, 1870
DOI: 10.3390/molecules29081870

Regioselective synthesis of novel spiro-isoxazolines congeners as antimicrobial agents: in vitro and in-silico assessments

Rachid Bouzammit, Soumia Ait Assou, Mohammed Er-Rajy, Noura Aflak, Lahoucine Bahsis, Mohammed Chalkha, Mohammed El Hassouni, Mohammed Lachkar, Taibi Ben Hadda, Daryn Benson, Abdullah A. Alyousef, Mourad A. M. Aboul-Soud, John P. Giesy and Ghali Al Houari

Front. Chem., 2025, 13
DOI: 10.3389/fchem.2025.1740409

Participation of Phosphorylated Analogues of Nitroethene in Diels–Alder Reactions with Anthracene: A Molecular Electron Density Theory Study and Mechanistic Aspect

Agnieszka Kącka-Zych

Organics, 2020, 1, 36
DOI: 10.3390/org1010004

Quantum chemical study on the mechanism and selectivity of [3 + 2] cycloaddition reactions of aryl nitrile oxides with furanone

Harun Abdullah and Ernest Opoku

Theor Chem Acc, 2022, 141
DOI: 10.1007/s00214-022-02915-4

A computational study into the mechanism and selectivities of the reaction of 1, 1-diaryl-2-isopropylidene-3-methylenecyclopropane (DIMCP) with C, N-diarylnitrone

Emmanuel Komla Oyetey, Caroline R. Kwawu, Albert Aniagyei, Gabriel Amankwah, Richmond Arhin and Evans Adei

Theor Chem Acc, 2024, 143
DOI: 10.1007/s00214-024-03121-0

Regioselective 1,3‐Dipolar Cycloaddition in the Vinyl‐1,2,4‐Triazole Series: A Straightforward Approach to Bis‐Heterocycles

Sarra Ouni, Mohamed Oussama Zouaghi, Momtez Jmai, Abderrahmen Abdelli, Anne Gaucher, Jérôme Marrot, Hedi M'rabet, Youssef Arfaoui, Mohamed Lotfi Efrit and Damien Prim

Journal of Heterocyclic Chem, 2026, 63, 463
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On the Question of the Regio-, Stereoselectivity and the Molecular Mechanism of the (3+2) Cycloaddition Reaction Between (Z)-C-Phenyl-N-alkyl(phenyl)nitrones and (E)-3-(Methylsulfonyl)-propenoic Acid Derivatives

Martyna Ząbkowska, Karolina Kula, Volodymyr Diychuk and Radomir Jasiński

Molecules, 2025, 30, 4738
DOI: 10.3390/molecules30244738

A Molecular Electron Density Theory Study of the Reactivity of Azomethine Imine in [3+2] Cycloaddition Reactions

Luis R. Domingo and Mar Ríos-Gutiérrez

Molecules, 2017, 22, 750
DOI: 10.3390/molecules22050750

[3+2] cycloaddition reaction between CF3-substituted thiocarbonyl ylides and thioketones: Exploration of regioselectivity and mechanistic aspects using Molecular Electron Density Theory

Afsaneh Asr, Saeedreza Emamian, Mehran Aghaie and Hossein Aghaie

Journal of Fluorine Chemistry, 2018, 209, 14
DOI: 10.1016/j.jfluchem.2018.02.006

Aziridination of Aromatic Aldimines Through Stabilized Ammonium Ylides: A Molecular Electron Density Theory Study

Saeedreza Emamian, Luis R. Domingo, Mar Ríos‐Gutiérrez, Ehsan Zahedi and Seyed Javad Hosseini

Eur J Org Chem, 2019, 2019, 1605
DOI: 10.1002/ejoc.201801763

Revealing the influence of tether length on the intramolecular [3 + 2] cycloaddition reactions of nitrones from the molecular electron density theory perspective

Asmita Mondal, Luis R. Domingo and Nivedita Acharjee

J of Physical Organic Chem, 2024, 37
DOI: 10.1002/poc.4574

A unique example of noncatalyzed [3+2] cycloaddition involving (2E)-3-aryl-2-nitroprop-2-enenitriles

Magdalena Żmigrodzka, Ewa Dresler, Zofia Hordyjewicz-Baran, Renata Kulesza and Radomir Jasiński

Chem Heterocycl Comp, 2017, 53, 1161
DOI: 10.1007/s10593-017-2186-6

Green, one-pot synthesis of 1,2-oxazine-type herbicides via non-catalyzed Hetero Diels-Alder reactions comprising (2E)-3-aryl-2-nitroprop-2-enenitriles

Przemysław Woliński, Agnieszka Kącka-Zych, Barbara Mirosław, Ewelina Wielgus, Aleksandra Olszewska and Radomir Jasiński

Journal of Cleaner Production, 2022, 356, 131878
DOI: 10.1016/j.jclepro.2022.131878

One-step versus two-step mechanism of Diels-Alder reaction of 1-chloro-1-nitroethene with cyclopentadiene and furan

Radomir Jasiński

Journal of Molecular Graphics and Modelling, 2017, 75, 55
DOI: 10.1016/j.jmgm.2017.04.008

Are There Only Fold Catastrophes in the Diels–Alder Reaction Between Ethylene and 1,3-Butadiene?

Leandro Ayarde-Henríquez, Cristian Guerra, Mario Duque-Noreña, Elizabeth Rincón, Patricia Pérez and Eduardo Chamorro

J. Phys. Chem. A, 2021, 125, 5152
DOI: 10.1021/acs.jpca.1c01448

Insights into the mechanism and stereoselectivity of the [3+2] cycloaddition reaction between N-methyl-C-(4-hydroxylphenyl) nitrone and maleic anhydride with a molecular electron density theory perspective

Sabir A. Mohammed Salih, Huda A. Basheer and Haydar A. Mohammad-Salim

Theor Chem Acc, 2022, 141
DOI: 10.1007/s00214-022-02891-9

Revealing the mechanism, Regio- and stereo selectivity and solvent effects of [3 + 2] cycloaddition reactions involving N-benzyl fluoro nitrone and electron-deficient alkynes

Rachid Boutiddar, Khalid Abbiche, Safia Izzaouihda, Abdelaziz Ait Taleb, Noureddine El Baraka, Mohamed Errai, Hassna Abou El Makarim, Abdellatif El Hammadi and Majdi Hochlaf

Computational and Theoretical Chemistry, 2024, 1237, 114665
DOI: 10.1016/j.comptc.2024.114665

The effects of solvent nature and steric hindrance on the reactivity, mechanism and selectivity of the cationic imino‐Diels–Alder cycloaddition reaction between cationic 2‐azadienes and arylpropene

Sabrina Sadi, Abdelmalek Khorief Nacereddine and Abdelhafid Djerourou

J of Physical Organic Chem, 2022, 35
DOI: 10.1002/poc.4311

Understanding the Mechanism of Nitrobenzene Nitration with Nitronium Ion: A Molecular Electron Density Theory Study

Nana Nouhou Cyrille, Adjieufack Abel Idrice, Mbah Bake Maraf, Fon Abi Charles, Mbouombouo Ndassa Ibrahim, Mar Ríos‐Gutierrez and Luis Ramon Domingo

ChemistrySelect, 2019, 4, 13313
DOI: 10.1002/slct.201903699

Theoretical Characterization of Catalytically Active Species in Reductive Hydroxymethylation of Styrene with CO2 over a Bisphosphine-Ligated Copper Complex

Weiyi Li, Liqiong Chen, Zhenyi Lin, Shanyou Man, Xi Qin, Yajing Lyu, Caiqin Li and Geng Leng

Inorg. Chem., 2020, 59, 9667
DOI: 10.1021/acs.inorgchem.0c00861

A combined experimental and theoretical study of the thermal [3+2] cycloaddition of carbonyl ylides with activated alkenes

Samira Hamza-Reguig, Ghenia Bentabed-Ababsa, Luis R. Domingo, Mar Ríos-Gutiérrez, Stéphanie Philippot, Stéphane Fontanay, Raphaël E. Duval, Sandrine Ruchaud, Stéphane Bach, Thierry Roisnel and Florence Mongin

Journal of Molecular Structure, 2018, 1157, 276
DOI: 10.1016/j.molstruc.2017.12.052

Elucidating chemoselectivity and unraveling the mechanism of 1,3-dipolar cycloaddition between diphenyl nitrilimine and (isoxazol-3-yl)methylbenzimidazole through molecular electron density theory

Mohamed Abdoul-Hakim, Charles Kenzy, Manjula Subramaniam, Abdellah Zeroual, Asad Syed, Ali H. Bahkali, Meenakshi Verma, Shifa Wang and Hocine Garmes

Chem Heterocycl Comp, 2024, 60, 617
DOI: 10.1007/s10593-025-03385-9

[3+2] Cycloaddition Reaction of C‐Phenyl‐N‐methyl Nitrone to Acyclic‐Olefin‐Bearing Electron‐Donating Substituent: A Molecular Electron Density Theory Study

Luis R. Domingo and Nivedita Acharjee

ChemistrySelect, 2018, 3, 8373
DOI: 10.1002/slct.201801528

Insights into the mechanism and regioselectivity of the [3 + 2] cycloaddition reactions of cyclic nitrone to nitrile functions with a molecular electron density theory perspective

Haydar A. Mohammad-Salim, Nivedita Acharjee and Hassan H. Abdallah

Theor Chem Acc, 2021, 140
DOI: 10.1007/s00214-020-02703-y

New spiro-indeno[1,2- b ]quinoxalines clubbed with benzimidazole scaffold as CDK2 inhibitors for halting non-small cell lung cancer; stereoselective synthesis, molecular dynamics and structural insights

Assem Barakat, Saeed Alshahrani, Abdullah Mohammed Al-Majid, Abdullah Saleh Alamary, Matti Haukka, Marwa M. Abu-Serie, Luis R. Domingo, Sajda Ashraf, Zaheer Ul-Haq, Mohamed S. Nafie and Mohamed Teleb

Journal of Enzyme Inhibition and Medicinal Chemistry, 2023, 38
DOI: 10.1080/14756366.2023.2281260

A molecular electron density theory study of the Grignard reagent‐mediated regioselective direct synthesis of 1,5‐disubstituted‐1,2,3‐triazoles

Luis R. Domingo and Nivedita Acharjee

J of Physical Organic Chem, 2020, 33
DOI: 10.1002/poc.4062

A DFT Study of Inter‐ and Intramolecular Aryne Ene Reactions

Patricia Pérez and Luis R. Domingo

Eur J Org Chem, 2015, 2015, 2826
DOI: 10.1002/ejoc.201500139

Periselectivity, Chemoselectivity, and Regioselectivity of the Cycloaddition Reaction of Aza‐Oxyallyl Cations With Cinnamaldehyde: A Density Functional Theory Study

Godfred Boakye Adusei, Albert Aniagyei, Elliot Menkah, Caroline R. Kwawu, Gabriel Amankwah, Richmond Arhin, Hawa Osman and Evans Adei

J of Physical Organic Chem, 2025, 38
DOI: 10.1002/poc.70003

Exploring the chemo-, regio-, and stereoselectivities of the (3 + 2) cycloaddition reaction of 5,5-dimethyl-3-methylene-2-pyrrolidinone with C,N-diarylnitrones and nitrile oxide derivatives: a DFT study

Anthony Tawiah, George Baffour Pipim, Richard Tia and Evans Adei

J Mol Model, 2021, 27
DOI: 10.1007/s00894-021-04911-0

Uncovering Triradicaloid Structures in S1 Benzene Photochemistry**

Cristian Guerra, Leandro Ayarde‐Henríquez, Eduardo Chamorro and Adolfo Ensuncho

ChemPhotoChem, 2023, 7
DOI: 10.1002/cptc.202200263

Investigation of the possibility of functionalization of C 20 fullerene by benzene via Diels–Alder reaction

Seyyed Amir Siadati and Navabeh Nami

Physica E: Low-dimensional Systems and Nanostructures, 2016, 84, 55
DOI: 10.1016/j.physe.2016.05.041

A MEDT computational study of the mechanism, reactivity and selectivity of non-polar [3+2] cycloaddition between quinazoline-3-oxide and methyl 3-methoxyacrylate

Abdelmalek Khorief Nacereddine

J Mol Model, 2020, 26
DOI: 10.1007/s00894-020-04585-0

Theoretical exploration of mechanism of carbapenam formation in catalytic Kinugasa reaction

Mahdieh Darroudi, Yaghoub Sarrafi and Mahshid Hamzehloueian

Tetrahedron, 2017, 73, 1673
DOI: 10.1016/j.tet.2017.01.071

Understanding Electronic Structure and Chemical Reactivity: Quantum-Information Perspective

Roman F. Nalewajski

Applied Sciences, 2019, 9, 1262
DOI: 10.3390/app9061262

Visualization of electron density changes along chemical reaction pathways

Chance Lander, Vardhan Satalkar, Junjie Yang, Xiaoliang Pan, Zheng Pei, Aayushi Chatterji, Chungen Liu, Kenneth M. Nicholas, Robert H. Cichewicz, Zhibo Yang and Yihan Shao

Molecular Physics, 2023, 121
DOI: 10.1080/00268976.2022.2113566

The role of Lewis acid catalysts in [4+2] cycloaddition of 3-alkyl-2-vinylindoles with β,γ-unsaturated α-ketoesters: absorption, distribution, metabolism, excretion, and toxicity study and molecular docking against SARS-CoV-2 and HIV-1

Khadija El Idrissi, Abdellah Zeroual, Abdallah M. Elgorban, Ali H. Bahkali, Shifa Wang and Hocine Garmes

Reac Kinet Mech Cat, 2025, 138, 3543
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Insights into the mechanism, selectivity, and substituent effects in the Diels-Alder reaction of azatrienes with electron-rich dienophiles: An MEDT study

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Searching for zwitterionic intermediates in Hetero Diels–Alder reactions between methyl α,p-dinitrocinnamate and vinyl-alkyl ethers

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Does the reaction of nitrone derivatives with allenoates proceed by an initial (3 + 2) cycloaddition or O-Nucleophilic addition? A quantum chemical investigation

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Insights into the mechanism of [3+2] cycloaddition reactions between N‐benzyl fluoro nitrone and maleimides, its selectivity and solvent effects

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Understanding the regioselectivity and molecular mechanism in the synthesis of isoxazoles containing pentafluorosulfanyl substitution via a [3+2] cycloaddition reaction: A DFT study

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A DFT study on the Sc(OTf)3 catalyzed hetero Diels–Alder reaction of N-tosylhydrazones and ortho-quinone methides: energetic aspects, selectivities, and molecular mechanism

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A molecular electron density theory study for [3 + 2] cycloaddition reactions of1‐pyrroline‐1‐oxide with disubstituted acetylenes leading to bicyclic 4‐isoxazolines

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Deciphering the mechanism and selectivities of the reactions of mesitonitrile oxide with 1,5-Dimethyl-6-methylenetricyclo[3.2.1.02,7]oct-3-en-8-one Derivatives: A computational approach

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Selective sensing of ozone and the chemically active gaseous species of the troposphere by using the C20 fullerene and graphene segment

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Evaluation of conformational and spectral behavior and prediction of biological activity and chemical reactivity descriptors of Levosimendan

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A DFT study of the mechanism of Brønsted acid catalysed Povarov reactions

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Elucidating the N−N and C−N Bond‐breaking Mechanism in the Photoinduced Formation of Nitrile Imine

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A DFT computational study of the molecular mechanism of [3 + 2] cycloaddition reactions between nitroethene and benzonitrile N-oxides

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BF3-catalyzed oxa-Diels–Alder reaction of ethyl vinyl sulfide and β-methyl-α-phenylacrolein: a molecular electron density theory study

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Unveiling the mechanism and regioselectivity of the [3 + 2] cycloaddition reaction between N-methylphenylnitrone and 1-sulphonyl-1-trifluoromethylallene. A MEDT study

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Theoretical study of stereoselectivity of the [1 + 2] cycloaddition reaction between (1S,3R,8S)-2,2-dichloro-3,7,7,10-tetramethyltricyclo[6,4,0,01.3]dodec-9-ene and dibromocarbene using density functional theory (DFT) B3LYP/6-31G*(d)

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Computational Mechanistic Analysis of Intramolecular Cycloadditions of the 1,3-Dithiolium Cation with Adjacent Alkene and Allene Functional Groups

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Understanding the molecular mechanism of the [3 + 2] cycloaddition reaction of benzonitrile oxide toward electron‐rich N‐vinylpyrrole: a DFT study

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Understanding the Participation of Fluorinated Azomethine Ylides in Carbenoid-Type [3 + 2] Cycloaddition Reactions with Ynal Systems: A Molecular Electron Density Theory Study

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Self-Regeneration of Chirality with l-Cysteine through 1,3-Dipolar Cycloadditions between Diazoalkanes and Enantiomerically Pure Thiazolines: Experimental and Computational Studies

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Struct Chem, 2026, 37, 111
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Regioselectivity of 1,3-dipolar cycloadditions between aryl azides and an electron-deficient alkyne through DFT reactivity descriptors

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Fluoro-functionalized graphene as a promising nanosensor in detection of fish spoilage: A theoretical study

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Understanding the Influence of the Trifluoromethyl Group on the Selectivities of the [3+2] Cycloadditions of Thiocarbonyl S‐methanides with α,β‐Unsaturated Ketones. A MEDT study

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Lewis acid-catalyzed Diels–Alder cycloaddition of 2,5-dimethylfuran and ethylene: a density functional theory investigation

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An investigation of the regio-, chemo-, and stereoselectivity of cycloaddition reactions of 2-phenylsulfonyl-1,3-butadiene and its 3-phenylsulfanyl derivative: a DFT study

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Regio- and stereoselectivity of [3+2] cycloaddition reactions between (Z)-1-(anthracen-9-yl)-N-methyl nitrone and analogs of trans-β-nitrostyrene on the basis of MEDT computational study

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DFT Study of Regio- and Stereoselective 13DC Reaction between Diazopropane and Substituted Chalcone Derivatives: Molecular Docking of Novel Pyrazole Derivatives as Anti-Alzheimer’s Agents

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Participation of furoxancarbonitrile oxide in [3+2] cycloaddition reaction toward C–N triple bond: a Molecular Electron Density Theory study of regioselectivity and mechanistic aspect

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Nitroacetylene as dipolarophile in [2 + 3] cycloaddition reactions with allenyl-type three-atom components: DFT computational study

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Pentazole (N5H) as a possible catalyst for CO2 activation: Density functional theory (DFT) and ab initio molecular dynamics (AIMD) studies

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Synthesis and anti-Cancer Activity of a New Hybrid Based Spirooxindole-Pyrrolidine -Thiochromene Scaffolds via [3 + 2] Cycloaddition Reaction: Computational Investigation

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A DFT study on substituents, solvent, and temperature effect and mechanism of Diels–Alder reaction of hexafluoro-2-butyne with furan

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A quantum mechanistic insight into the chemo- and regio-selective [3 + 2]-cycloaddition reaction of aryl hetaryl thioketones with diazoalkanes and nitrile oxide derivatives

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The possibility of sensing and inactivating the hazardous air pollutant species via adsorption and their [2 + 3] cycloaddition reactions with C20 fullerene

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Experimental and Theoretical MEDT Study of the Thermal [3+2] Cycloaddition Reactions of Aryl Azides with Alkyne Derivatives

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Vinyl (Thio)Ethers versus Enamines: A DFT Insight into Their Divergent Reactivities toward Nitroalkenes

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How Different Are Nitrile Oxides from Nitrones in zw-type [3 + 2] Cycloaddition Reactions? A Molecular Electron Density Theory Study

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Novel spirooxindole-triazole derivatives: unveiling [3+2] cycloaddition reactivity through molecular electron density theory and investigating their potential cytotoxicity against HepG2 and MDA-MB-231 cell lines

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Straightforward Regio- and Diastereoselective Synthesis, Molecular Structure, Intermolecular Interactions and Mechanistic Study of Spirooxindole-Engrafted Rhodanine Analogs

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Quantum Mechanical Elucidation on [3+2] cycloaddition reaction of aryl nitrile oxide with cyclopentenones

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On the Question of the Regio-Orientation, Stereo-Orientation and Molecular Mechanism in the Cascade Cycloaddition/Rearrangement/Elimination Processes Leading to Nitro-Substituted Thiopyran Analogs: DFT Computational Study

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A reexamination of the molecular mechanism of the Diels–Alder reaction between tetrafluoroethene and cyclopentadiene

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Quantum chemical investigation of the formation of spiroheterocyclic compounds via the (3 + 2) cycloaddition reaction of 1-methyl-3-(2,2,2-trifluoroethylidene) pyrrolidin-2-one with diazomethane and nitrone derivatives

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Lithium Cation-Catalyzed Benzene Diels–Alder Reaction: Insights on the Molecular Mechanism Within the Molecular Electron Density Theory

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New coating formulation based on synthesized benzodiazepine derivatives as double function additives for industrial application

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Explaining the selectivities and the mechanism of [3+2] cycloloaddition reaction between isoalantolactone and diazocyclopropane

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Initial Thermal Decomposition Mechanism of (NH2)2C═C(NO2)(ONO) Revealed by Double-Hybrid Density Functional Calculations

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ACS Omega, 2021, 6, 15292
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A mechanistic MEDT study of the competitive catalysed [4+2] and [2+2] cycloaddition reactions between 1-methyl-1-phenylallene and methyl acrylate: the role of Lewis acid on the mechanism and selectivity

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A desulfonylation process as easy route for synthesis of 1,4-dinitro-1,3-dienes: Mechanistic study

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Phosphorus, Sulfur, and Silicon and the Related Elements, 2016, 191, 311
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Syn-Propanethial S-Oxide as an Available Natural Building Block for the Preparation of Nitro-Functionalized, Sulfur-Containing Five-Membered Heterocycles: An MEDT Study

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On the Mechanism of the Synthesis of Nitrofunctionalised Δ2-Pyrazolines via [3+2] Cycloaddition Reactions between α-EWG-Activated Nitroethenes and Nitrylimine TAC Systems

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Photochemical Rearrangements of Pyridine N-Oxides: Pathways to Oxaziridine Derivatives

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Computational investigation of the cycloaddition reaction mechanism of 2,4,6-trimethyl-3,5-dichlorobenzonitrile N-oxide with arylacetylenes: insights from density functional theory and molecular docking

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Study of 1,3-Dipolar Cycloaddition Between 4-Acyl-1H-pyrrole-2,3-diones Fused at the [e]-Side with a Heterocyclic Moiety and Diphenylnitrone: A Comprehensive MEDT, Docking Approach and MD Simulation

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Computational Evidence of the Incipient Oxocarbenium Ion as a “Hidden Intermediate” During the Cyclization of Hydroxyenol Ether into Spiroketal Under Mild Acidic Condition

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Understanding Bond Formation in Polar One-Step Reactions. Topological Analyses of the Reaction between Nitrones and Lithium Ynolates

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Understanding the [2n+2n] reaction mechanism between a carbenoid intermediate and CO2

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Molecular Physics, 2016, 114, 1374
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Copper(I)-catalysed regioselective synthesis of pyrazolo[5,1-c]-1,2,4-triazoles: A DFT mechanistic study

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A Molecular Electron Density Theory Study of [3+2] Cycloaddition Reaction between Azomethine Ylides and Electron‐Deficient Nitroalkenes

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DFT Investigation of the Mechanism of Methoxycarbonylation of Styrene by Palladium Chloride

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Multiscale Treatment for the Molecular Mechanism of a Diels–Alder Reaction in Solution: A QM/MM-MD Study

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Adsorption of toxic gases chlorine, phosgene, and mustard on tetrahexcarbon: DFT and semi-empirical MD studies

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Theoretical insight into the unexpected initial (3 + 2) cycloaddition reaction of mesitonitrile oxide with 1, 4-diazepine derivatives: A computational study

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Mechanism of 1,3-dipolar cycloaddition reactions of indan-1-one enamines with aryl nitrile oxide: a DFT analysis

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Unveiling the Reactivity of Cyclic Azomethine Ylides in [3+2] Cycloaddition Reactions within the Molecular Electron Density Theory

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Eur J Org Chem, 2020, 2020, 5938
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ChemInform Abstract: A New C—C Bond Formation Model Based on the Quantum Chemical Topology of Electron Density

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Effect of the explicit solvation of 2-propanol on the Darzens reaction mechanism: A computational study

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Computational and Theoretical Chemistry, 2022, 1209, 113628
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Investigation of the solvent effect, regioselectivity, and the mechanism of the cycloaddition reaction between 2-chlorobenzimidazole and benzonitrile oxide

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Understanding the domino reactions of alkyne-tethered N-tosylhydrazones yielding fused polycyclic pyrazoles. An MEDT study

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Origin of the endo Selectivity in the Diels–Alder Reaction between Cyclopentadiene and Maleic Anhydride

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BET & ELF Quantum Topological Analysis of Neutral 2-Aza-Cope Rearrangement of γ-Alkenyl Nitrones

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Molecules, 2017, 22, 1371
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A molecular electron density theory study of polar Diels-Alder reaction between 2,4–dimethyl–5–ethoxyoxazole and ethyl 4,4,4–trifluorocrotonate

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Mechanism Switch in Mannich‐Type Reactions: ELF and NCI Topological Analyses of the Reaction between Nitrones and Lithium Enolates

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Regiospecific formation of the nitromethyl-substituted 3-phenyl-4,5-dihydroisoxazole via [3 + 2] cycloaddition

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Unveiling the high regioselectivity and stereoselectivity within the synthesis of spirooxindolenitropyrrolidine: A molecular electron density theory perspective

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A Study of the Effects of the Lewis Acid Catalysts on Oxa‐Diels‐Alder Reactions through Molecular Electron Density Theory

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A quantum mechanistic investigation into the unusual reactions of nitrilimine and nitrile oxide with 2,3,4,5-tetraphenylcyclopentadienone

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A density functional theory mechanistic study of thermal decomposition reactions of nitroethyl carboxylates: undermine of “pericyclic” insight

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Heteroatom Chemistry, 2016, 27, 279
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Steric interactions controlling thesyndiastereofacial selectivity in the [3 + 2] cycloaddition reaction between acetonitrile oxide and 7-oxanorborn-5-en-2-ones: A molecular electron density theory study

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Semicarbazone, thiosemicarbazone tailed isoxazoline-pyrazole: synthesis, DFT, biological and computational assessment

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Synthesis, characterization and cytotoxic activity of pyrazole derivatives based on thymol

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Unveiling the Ionic Diels–Alder Reactions within the Molecular Electron Density Theory

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Molecules, 2021, 26, 3638
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Marine‐Inspired Spirooxindole PIM‐1 Kinase Inhibitors Endowed with Concomitant TRKA/CDK2 Inhibition for Multifaceted Non‐Small Cell Lung Cancer Apoptotic Induction

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ChemMedChem, 2025, 20
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Enhanced Decolorization and Mineralization of Acid Violet 19 Dye by Potassium Ferrate (VI)

Bimo Tri Goutomo, Seong Yeop Han, Dian Majid and Il-Kyu Kim

AppliedChem, 2026, 6, 9
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Polyvinylpolypyrrolidone‐Stabilized Copper Nanoparticles as an Efficient and Recyclable Heterogeneous Catalyst for the Click of 1,2,3‐Triazoles in Water

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Binding, and thermodynamics of β-cyclodextrin inclusion complexes with some coumarin laser dyes and coumarin-based enzyme substrates: a simulation study

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J Incl Phenom Macrocycl Chem, 2018, 92, 319
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Stereoselective aziridination of imines via ammonium ylides: A molecular electron density theory study

Hamideh Jalali, Seyed Javad Hosseini, Safa Ali‐Asgari and Jafar Izadi Nia

Journal of Heterocyclic Chem, 2020, 57, 419
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A new investigation into the regioselectivity and stereoselectivity of the reaction between di-methyl nitrone and fluorinated alkenes: DFT, independent gradient model, and molecular docking

Amine Rafik, Hamza El Hadki, Abdeljabbar Jaddi, Najia Komiha, Oum Keltoum Kabbaj, Nivedita Acharjee, Mohammed Salah, Mohammad Azam and Khadija Marakchi

Computational and Theoretical Chemistry, 2024, 1234, 114511
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A quantum‐chemical DFT study of the mechanism and regioselectivity of the 1,3‐dipolar cycloaddition reaction of nitrile oxide with electron‐rich ethylenes

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Int J of Quantum Chemistry, 2018, 118
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Unravelling the mechanism and the origin of the selectivity of the [3 + 2] cycloaddition reaction between electrophilic nitrone and nucleophilic alkene

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Theor Chem Acc, 2019, 138
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Synthesis, antimicrobial activities, docking studies and computational calculations of new bis-1,4-phenylene -1H-1,2,3-triazole derivatives utilized ultrasonic energy

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Journal of Biomolecular Structure and Dynamics, 2022, 40, 5409
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DFT-based insight into substituent-controlled McCormack cycloaddition for the formation of phospholene oxides

Tayebeh Hadadi, Mehdi Shahraki and Fatemeh Mahmoudi

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Understanding the Molecular Mechanism of the Rearrangement of Internal Nitronic Ester into Nitronorbornene in Light of the MEDT Study

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Molecules, 2019, 24, 462
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Unveiling the Role of the Lewis Acids in the Acceleration of Alder-Ene Reactions: A Molecular Electron Density Theory Study

Luis R. Domingo and Patricia Pérez

Molecules, 2025, 30, 4289
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A Mechanistic Insight into the Molecular Mechanism of the Thermal Decomposition of Nitroalkyl Phosphates: MEDT Computational Study

Przemysław Woliński, Ewa Dresler and Radomir Jasiński

Materials, 2025, 18, 5312
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Unveiling the Intramolecular Ionic Diels–Alder Reactions within Molecular Electron Density Theory

Luis R. Domingo, Mar Ríos-Gutiérrez and María José Aurell

Chemistry, 2021, 3, 834
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Mechanistic Study of the Asymmetric Carbonyl-Ene Reaction between Alkyl Enol Ethers and Isatin Catalyzed by the N,N′-Dioxide–Mg(OTf)2 Complex

Junming Wang, Zhishan Su, Na Yang and Changwei Hu

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DFT Investigation of the Stereoselectivity of the Lewis-Acid-Catalyzed Diels–Alder Reaction between 2,5-Dimethylfuran and Acrolein

Mohamed Chellegui, Mahmoud Trabelsi, Benoît Champagne and Vincent Liégeois

ACS Omega, 2025, 10, 833
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A Molecular Electron Density Theory Study of the Polar Diels-Alder Reaction of Naphtoquinone:Cr(CO) 3 Complex with Cyclic Dienes

Luis R. Domingo, María José Aurell and Mar Ríos-Gutiérrez

Polycyclic Aromatic Compounds, 2023, 43, 8065
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Unveiling [3 + 2] cycloaddition reactions of diphenyl diazomethane to thiobenzophenone and cycloaliphatic thioketones in the light of molecular electron density theory

Bhaskar Mondal, Luis R. Domingo, Haydar A. Mohammad-Salim and Nivedita Acharjee

Computational and Theoretical Chemistry, 2024, 1237, 114660
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Theoretical study on the mechanism and selectivity of asymmetric cycloaddition reactions of 3-vinylindole catalyzed by chiral N,N'-dioxide-Ni(II) complex

Yini Zuo, Zhishan Su, Junming Wang and Changwei Hu

Catalysis Today, 2017, 298, 130
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Understanding the Reactivity of Trimethylsilyldiazoalkanes Participating in [3+2] Cycloaddition Reactions towards Diethylfumarate with a Molecular Electron Density Theory Perspective

Luis Domingo, Nivedita Acharjee and Haydar Mohammad-Salim

Organics, 2020, 1, 3
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Understanding the carbenoid-type reactivity of nitrile ylides in [3+2] cycloaddition reactions towards electron-deficient ethylenes: a molecular electron density theory study

Luis R. Domingo, Mar Ríos-Gutiérrez, Mario Duque-Noreña, Eduardo Chamorro and Patricia Pérez

Theor Chem Acc, 2016, 135
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Computational study of the 1,3-dipolar cycloaddition between methyl 2-trifluorobutynoate and substituted azides in terms of reactivity indices and activation parameters

Mohammed Salah, Najia Komiha, Oum Keltoum Kabbaj, Rachida Ghailane and Khadija Marakchi

Journal of Molecular Graphics and Modelling, 2017, 73, 143
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Stereoselective Cyclopropanation of Arylmethylidenemalononitriles by 2,6-Dimethylquinoline: A Molecular Electron Density Theory Study

S. J. Hosseini, S. Emamian, H. Hassani and N. D. Hamzehzadeh

Russ J Org Chem, 2020, 56, 2171
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Competition between [2 + 1]- and [4 + 1]-cycloaddition mechanisms in reactions of conjugated nitroalkenes with dichlorocarbene in the light of a DFT computational study

Radwan A. Alnajjar and Radomir Jasiński

J Mol Model, 2019, 25
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A theoretical investigation on the regioselectivity of the [3+2] cycloaddition of nitrile oxide and N-vinylpyrrole

Fariba Modanlou and Mahshid Hamzehloueian

Struct Chem, 2018, 29, 9
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Understanding the origin of reactivity, mechanism and regioselectivity of the [3+2] cycloaddition reaction between nitrile imine and pyrrolopyrazine

Houda Hamdaoui, Abdelmalek Khorief Nacereddine and Abdelhafid Djerourou

J of Physical Organic Chem, 2023, 36
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The Mysticism of Pericyclic Reactions: A Contemporary Rationalisation of Organic Reactivity Based on Electron Density Analysis

Luis R. Domingo, Mar Ríos‐Gutiérrez, Bernard Silvi and Patricia Pérez

Eur J Org Chem, 2018, 2018, 1107
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Highly Regioselective 1,3-Dipolar Cycloaddition of Nitrilimines and Thioaurones Towards Spiro-2-Pyrazolines: Synthesis, Characterization, and Mechanistic Study

Mohamed Bakhouch, Bouchra Es-Sounni, Ayoub Ouaddi, Khaoula Oudghiri, Mohammed Chalkha, Lahoucine Bahsis, Taoufiq Benali, Mohamed Bourass, Rabiaa Fdil, Mohamed Akhazzane and Mohamed El Yazidi

Reactions, 2024, 5, 1066
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Unexpected course of reaction between (E)-2-aryl-1-cyano-1-nitroethenes and diazafluorene: why is there no 1,3-dipolar cycloaddition?

Radomir Jasiński, Karolina Kula, Agnieszka Kącka and Barbara Mirosław

Monatsh Chem, 2017, 148, 909
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Push-pull nitronates in the [3+2] cycloaddition with nitroethylene: Molecular Electron Density Theory study

Agnieszka Kącka-Zych

Journal of Molecular Graphics and Modelling, 2020, 97, 107549
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Exploring the specific chemistries of the cycloaddition reactions of 5‐benzoyl‐3(2H)‐isothiazolone and stable nitrile oxides: Insights from Density Functional Theory analysis

Muntaka Is‐mail, Albert Aniagyei, Caroline R. Kwawu, Gabriel Amankwah, Elliot Menkah and Evans Adei

J of Physical Organic Chem, 2024, 37
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Selectivity and molecular mechanism of the Au(III)-catalyzed [3+2] cycloaddition reaction between (Z)-C,N-diphenylnitrone and nitroethene in the light of the molecular electron density theory computational study

Aneta Wróblewska, Mikołaj Sadowski and Radomir Jasiński

Chem Heterocycl Comp, 2024, 60, 639
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Unprecedented Regio- and Stereoselective Synthesis of Pyrene-Grafted Dispiro[indoline-3,2′-pyrrolidine-3′,3″-indolines]: Expedient Experimental and Theoretical Insights into Polar [3 + 2] Cycloaddition

Essam M. Hussein, Nizar El Guesmi, Ziad Moussa, Uttam Pal, Samir K. Pal, Tanusri Saha Dasgupta and Saleh A. Ahmed

ACS Omega, 2020, 5, 24081
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Nitropyrroles, Diels-Alder reactions assisted by microwave irradiation and solvent effect. An experimental and theoretical study

Pedro M.E. Mancini, María N. Kneeteman, Mauro Cainelli, Carla M. Ormachea and Luis R. Domingo

Journal of Molecular Structure, 2017, 1147, 155
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Fully Selective Synthesis of Spirocyclic-1,2-oxazine N-Oxides via Non-Catalysed Hetero Diels-Alder Reactions with the Participation of Cyanofunctionalysed Conjugated Nitroalkenes

Przemysław Woliński, Agnieszka Kącka-Zych, Aneta Wróblewska, Ewelina Wielgus, Rafał Dolot and Radomir Jasiński

Molecules, 2023, 28, 4586
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Highs and Lows of Bond Lengths: Is There Any Limit?

Alvaro Lobato, Miguel A. Salvadó, J. Manuel Recio, Mercedes Taravillo and Valentín G. Baonza

Angew Chem Int Ed, 2021, 60, 17028
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Unveiling the Stereoselectivity and Regioselectivity of the [3+2] Cycloaddition Reaction between N-methyl-C-4-methylphenyl-nitrone and 2-Propynamide from a MEDT Perspective

Sabir A. Mohammed Salih, Huda A. Basheer, Jesus Vicente de Julián-Ortiz and Haydar A. Mohammad-Salim

IJMS, 2023, 24, 9102
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Utilizing MEDT analysis of [3 + 2] cycloaddition reaction: x-ray crystallography of spirooxindole linked with thiophene/furan heterocycles and triazole framework

Abdulmajeed Abdullah Alayyaf, M. Ali, Moayad Abdullah Alwehaibi, Muhanna K. Al-Muhanna, Saied M. Soliman, Mar Ríos-Gutiérrez, Matti Haukka and Assem Barakat

BMC Chemistry, 2024, 18
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The strain-promoted alkyne-nitrone and alkyne-nitrile oxide cycloaddition reactions: A theoretical study

Yasser Salehi and Mahshid Hamzehloueian

Tetrahedron, 2017, 73, 4634
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New 1,2,3-Triazoles from (R)-Carvone: Synthesis, DFT Mechanistic Study and In Vitro Cytotoxic Evaluation

Ali Oubella, Abdoullah Bimoussa, Abdellah N’ait Oussidi, Mourad Fawzi, Aziz Auhmani, Hamid Morjani, Abdelkhalek Riahi, M’hamed Esseffar, Carol Parish and Moulay Youssef Ait Itto

Molecules, 2022, 27, 769
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The carbenoid-type reactivity of simplest nitrile imine from a molecular electron density theory perspective

Mar Ríos-Gutiérrez and Luis R. Domingo

Tetrahedron, 2019, 75, 1961
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Total syntheses of shizukaols A and E

Jian-Li Wu, Yin-Suo Lu, Bencan Tang and Xiao-Shui Peng

Nat Commun, 2018, 9
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On Searching for a Stepwise Channel for the Mechanism of a 1,3-Dipolar Cycloaddition between a Thiocarbonyl S-Oxide and C20 Fullerene using Born–Oppenheimer ab Initio QM/MM Molecular Dynamics

Ali Asghar Gouran and Sakineh Asghari

Progress in Reaction Kinetics and Mechanism, 2017, 42, 282
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Kinetics, Thermodynamics, and Theoretical Studies in a Diels‐Alder Dimerization Process of 3‐Vinylindole Derivative of the 3‐Indoleacetic Acid: An Auxin.

Jonathan Román Valdez‐Camacho, Karen Paola Cortés‐Guzmán, Héctor Torres‐Gómez, Roberto Flores, Marco A. Leyva and Jaime Escalante

ChemistrySelect, 2019, 4, 8311
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Digging on the mechanism of some Diels–Alder reactions: the role of the reaction electronic flux

Jennifer Paola Hernández-Mancera, Ricardo Vivas-Reyes, Soledad Gutiérrez-Oliva, Barbara Herrera and Alejandro Toro-Labbé

Theor Chem Acc, 2023, 142
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A DFT study of [3 + 2] cycloaddition reactions of an azomethine imine with N-vinyl pyrrole and N-vinyl tetrahydroindole

Mar Ríos-Gutiérrez, Fouad Chafaa, Abdelmalek Khorief Nacereddine, Abdelhafid Djerourou and Luis R. Domingo

Journal of Molecular Graphics and Modelling, 2016, 70, 296
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A molecular electron density theory study to understand intramolecular [3 + 2] cycloaddition reactions of azides and diazoalkanes

Asmita Mondal, Nivedita Acharjee, Haydar A. Mohammad-Salim and Mrinmoy Chakraborty

Struct Chem, 2024, 35, 1215
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Theoretical Study of the Possibility of Functionalization of C20 Fullerene with the Simplest Ketene CH2CO

M. Soleymani

J Struct Chem, 2019, 60, 524
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Selenyl analog of the (Z)-C,N-diphenylnitrone as the TAC in [3 + 2] cycloaddition with nitroethene: A DFT computational study

Radomir Jasiński

Phosphorus, Sulfur, and Silicon and the Related Elements, 2020, 195, 871
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The Puzzle of the Regioselectivity and Molecular Mechanism of the (3+2) Cycloaddition Reaction Between E-2-(Trimethylsilyl)-1-Nitroethene and Arylonitrile N-Oxides: Molecular Electron Density Theory (MEDT) Quantumchemical Study

Mikołaj Sadowski, Ewa Dresler and Radomir Jasiński

Molecules, 2025, 30, 974
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Cyclodextrin‐Assisted Synthesis, Statistical Optimization, Antibacterial Evaluation, DFT, and Molecular Docking of Quinolone–1,2,3‐Triazole Hybrids

Oussama Moussaoui, Youness Achour, Mouad Lahyaoui, Riham Sghyar, Mohammed Aarjane, Ait El Had Mustapha, Lahoucine Bahsis, El Mestafa EL Hadrami and Said Chakroune

ChemistrySelect, 2025, 10
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High diastereoselectivity induced by intermolecular hydrogen bonding in [3 + 2] cycloaddition reaction: experimental and computational mechanistic approaches

Ayhan Yıldırım and Yunus Kaya

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A new model for C–C bond formation processes derived from the Molecular Electron Density Theory in the study of the mechanism of [3+2] cycloaddition reactions of carbenoid nitrile ylides with electron-deficient ethylenes

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Tetrahedron, 2016, 72, 1524
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Organocatalyzed [3 + 2] cycloaddition reaction for regioselective synthesis of N-arylbenzotriazoles: theoretical study

Mohammad Abd Al-Hakim Badawi, Nabil Al-Bani, Raghad Ksaeby, Ali A. Khairbek, Abdullah Yahya Abdullah Alzahrani and Renjith Thomas

Computational and Theoretical Chemistry, 2025, 1253, 115410
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Insights into the mechanism and regiochemistry of the 1,3-dipolar cycloaddition reaction between benzaldehyde and diazomethane

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Theor Chem Acc, 2020, 139
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A computational study on the [3+2] cycloaddition of para-quinone methides with nitrile imines: a two-stage one-step mechanism

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Monatsh Chem, 2020, 151, 51
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The structural aspects of the transformation of 3-nitroisoxazoline-2-oxide to 1-aza-2,8-dioxabicyclo[3.3.0]octane derivatives: Experimental and MEDT theoretical study

Przemysław Woliński, Agnieszka Kącka-Zych, Błażej Dziuk, Krzysztof Ejsmont, Agnieszka Łapczuk-Krygier and Ewa Dresler

Journal of Molecular Structure, 2019, 1192, 27
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Symmetry-adapted reaction electronic flux in cycloaddition reactions

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Theor Chem Acc, 2016, 135
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A molecular electron density theory study of [3 + 2] cycloaddition reactions of chiral azomethine ylides with β-nitrostyrene

Lilia Nasri, Mar Ríos-Gutiérrez, Abdelmalek Khorief Nacereddine, Abdelhafid Djerourou and Luis R. Domingo

Theor Chem Acc, 2017, 136
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Unveiling the zwitterionic and stepwise mechanism for the domino reactions of amidine with 1,2,4,5‐ and 1,2,3,5‐tetrazines

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Int J of Quantum Chemistry, 2023, 123
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Computational investigation on [2π + 4π] cycloaddition mechanisms of buta-1,3-diene derivatives with sulfur dioxide: DFT and in silico study

Moulay Driss Mellaoui, Alejandro Morales-Bayuelo, Abdallah Imjjad, Haydar Mohammad-Salim, Zainab M. Almarhoon, Khalid Abbiche, Aaziz Jmiai, Souad El Issami, Hanane Zejli, Mohammad Shahidul Islam and Mahboob Alam

Struct Chem, 2025, 36, 1425
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Theoretical Insight into the Reversal of Chemoselectivity in Diels-Alder Reactions of α,β-Unsaturated Aldehydes and Ketones Catalyzed by Brønsted and Lewis Acids

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Organics, 2021, 2, 38
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A molecular electron density theory study of the asymmetric hetero-Diels-Alder cycloaddition reaction between ferrocenyl-substituted thiabutadiene and methyl propiolate

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Computational and Theoretical Chemistry, 2018, 1140, 117
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A DFT computational study on the molecular mechanism of reaction between pyridinium salts and π-deficient ethylenes: Why furan derivatives are formed instead of feasible cyclopropane derivatives and [3 + 2] cycloadducts?

Saeedreza Emamian and Radomir Jasiński

Computational and Theoretical Chemistry, 2017, 1114, 87
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Mechanisms and stereoselectivities of phosphine‐catalyzed (3+3) cycloaddition reaction between azomethine imine and ynone: A computational study

Yan Li, Wenwen Fu, Ruixue Tian and Changhai Liang

Int J of Quantum Chemistry, 2018, 118
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A Comprehensive Study of the Synthesis, Spectral Characteristics, Quantum–Chemical Molecular Electron Density Theory, and In Silico Future Perspective of Novel CBr3-Functionalyzed Nitro-2-Isoxazolines Obtained via (3 + 2) Cycloaddition of (E)-3,3,3-Tribromo-1-Nitroprop-1-ene

Karolina Zawadzińska-Wrochniak, Karolina Kula, Mar Ríos-Gutiérrez, Bartłomiej Gostyński, Tomasz Krawczyk and Radomir Jasiński

Molecules, 2025, 30, 2149
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Diastereoselective green synthesis of pyrrolo[1,2-a]quinolines via [3+2] cycloaddition reaction: insights from molecular electron density theory

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Theor Chem Acc, 2023, 142
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[3+2] Cycloaddition reaction of 1H-phosphorinium-3-olate and 1-methylphosphorinium-3-olate with methyl acrylate: A DFT study

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Computational and Theoretical Chemistry, 2016, 1087, 36
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Divulging the various chemical reactivity of trifluoromethyl-4-vinyl-benzene as well as methyl-4-vinyl-benzene in [3+2] cycloaddition reactions

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Understanding the Electronic Effects of Lewis Acid Catalysts in Accelerating Polar Diels–Alder Reactions

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J. Org. Chem., 2024, 89, 12349
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The Diels–Alder Reaction between Euparin and Dimethyl Acetylenedicarboxylate; a Joint Experimental and Density Functional Theory Study

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Unveiling [3 + 2] cycloaddition reactions of benzonitrile oxide and diphenyl diazomethane to cyclopentene and norbornene: a molecular electron density theory perspective

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Theor Chem Acc, 2021, 140
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Unveiling the Origin of the Selectivity and the Molecular Mechanism in the [3+2] Cycloaddition Reaction of N-aryl-C-carbamoylnitrone with N-arylitaconimide

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Organics, 2022, 3, 281
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[3 + 2] Cycloadditions in Asymmetric Synthesis of Spirooxindole Hybrids Linked to Triazole and Ferrocene Units: X-ray Crystal Structure and MEDT Study of the Reaction Mechanism

Hessa H. Al-Rasheed, Abdullah Mohammed Al-Majid, M. Ali, Matti Haukka, Sherif Ramadan, Saied M. Soliman, Ayman El-Faham, Luis R. Domingo and Assem Barakat

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Toward understanding regioselectivity and molecular mechanism in the synthesis of CF 2 H-containing 2-pyrazolines: A molecular electron-density theory study

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Investigating the regio-, chemo- and stereoselectivities of the [3 + 2] cycloaddition reaction of 1-pyrroline-1-oxide and C, N-diphenyl nitrone with a 1, 2-cyclooctadiene carboxylate: a DFT study

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Computational assessment of the reactivity and anticancer activity of 1,2,3-triazole-thiazolidinones derivatives: An approach combining DFT calculations, molecular dynamics simulations, molecular docking, and ADMET

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Reactivity, mechanism, and origin of selectivity of the [3 + 2] cycloaddition between cyclic 3,4-dihydroisoquinoline-N-oxide and N-vinylpyrrole: a computational MEDT investigation

Fehd Ghammit, Wassila Yahia, Abdelmalek Khorief Nacereddine, Ahlam Chiheb and Chafia Sobhi

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Unravelling the regio- and stereoselective synthesis of bicyclic N,O-nucleoside analogues within the molecular electron density theory perspective

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Struct Chem, 2020, 31, 2147
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Understanding the reactivity and regioselectivity of [3 + 2] cycloaddition reactions between substituted nitrile oxides and methyl acrylate. A molecular electron density theory study

Ibrahim Mbouombouo Ndassa, Abel Idrice Adjieufack, Joseph Mbadcam Ketcha, Slawomir Berski, Mar Ríos‐Gutiérrez and Luis R. Domingo

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Understanding of the molecular mechanism of the phenylsulfenic acid elimination from nitroalkyl systems

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Theoretical evaluation of the organocatalytic behavior of the negatively charged carbon atom in a fused five-member ring in carbon dioxide transformation to methanol

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Energy, 2017, 134, 493
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Hexamethylphosphanetriamine‐mediated aziridination of imines with alpha‐ketoesters: A molecular electron density theory study

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Synthesis, molecular structure and urease inhibitory activity of novel bis-Schiff bases of benzyl phenyl ketone: A combined theoretical and experimental approach

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A theoretical study on the efficiency and role of guanidines-based organic superbases on carbon dioxide utilization in quinazoline-2,4(1H, 3H)-diones synthesis

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Chemical reactivity descriptors as a tool of prediction in the synthesis of sandwich type polyoxometalate organic–inorganic hybrid compounds

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Possibility of sensing, adsorbing, and destructing the Tabun-2D-skeletal (Tabun nerve agent) by C20 fullerene and its boron and nitrogen doped derivatives

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Kinetic and mechanistic study on the pyrolysis of 1,3-dihydroisothianaphthene-2,2-dioxide toward benzocyclobutene using RRKM and BET theories

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Evaluation of the mechanism, regio-, and diastereoselectivity of aza-Diels–Alder reactions of 2H-azirine under a Lewis acid catalyst

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Unveiling the Electronic Effects of the Lewis Acids in Nucleophilic Substitution Reactions from a Molecular Electron Density Theory Perspective

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A molecular electron density theory study of mechanism and selectivity of the intramolecular [3+2] cycloaddition reaction of a nitrone–vinylphosphonate adduct

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Theoretical investigation on facial and stereoselectivity in Diels‐Alder cycloadditions of maleic anhydride to dissymmetric cage‐annulated cyclohexa‐1,3‐dienes

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A Molecular Electron Density Theory Study of the Synthesis of Spirobipyrazolines through the Domino Reaction of Nitrilimines with Allenoates

Luis R. Domingo, Fatemeh Ghodsi and Mar Ríos-Gutiérrez

Molecules, 2019, 24, 4159
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Synthesis of novel β-lactams: Antioxidant activity, acetylcholinesterase inhibition and computational studies

Asmaa M. Fahim, Ahmad M. Farag, Arif Mermer, Hacer Bayrak and Yakup Şirin

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Quantum chemical analysis of the molecular mechanism and selectivity of the 32CA reaction of nitrile oxides with 5-(ethylthio) furan-2(5H)-ones and N-substituted-2-azanorborn-5-ene

Harun Abdullah and Ernest Opoku

Computational and Theoretical Chemistry, 2023, 1229, 114324
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Antiviral docking analysis, semisynthesis and mechanistic studies on the origin of stereo- and chemoselectivity in epoxidation reaction of α′-trans-Himachalene

Houria Raji, Abdelhak Ouled Aitouna, Ali Barhoumi, Ahmed Chekroun, Abdellah Zeroual, Asad Syed, Abdallah M. Elgorban, Meenakshi Verma, Ahmed Benharref and Rajender S. Varma

Journal of Molecular Liquids, 2023, 385, 122204
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Topological bonding fingerprints in photochemically substituted [2 + 2] cycloaddition

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[3+2] Cycloaddition of N-tert-Butyl, -(4-Trifluoromethyl)-Phenylnitrone with Methacrolein: Theoretical Investigation

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Full Regio- and Stereoselective Protocol for the Synthesis of New Nicotinoids via Cycloaddition Processes with the Participation of Trans-Substituted Nitroethenes: Comprehensive Experimental and MEDT Study

Jowita Kras, Przemysław Woliński, Roman Nagatsky, Oleg M. Demchuk and Radomir Jasiński

Molecules, 2023, 28, 3535
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Molecular Electron Density Theory Study of Fused Regioselectivity in the Intramolecular [3+2] Cycloaddition Reaction of Cyclic Nitrones

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ChemistrySelect, 2018, 3, 5412
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Does a fluorinated Lewis acid catalyst change the molecular mechanism of the decomposition process of nitroethyl carboxylates?

Agnieszka Kącka, Luis R. Domingo and Radomir Jasiński

Res Chem Intermed, 2018, 44, 325
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Chromone-isoxazole hybrids molecules: synthesis, spectroscopic, MEDT, ELF, antibacterial, ADME-Tox, molecular docking and MD simulation investigations

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[2+1] Cycloaddition reaction of α-atlantone with m-CPBA in the light of experimental and MEDT quantum-chemical study

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Effect of hydrogen bonds and CF3 group on the regioselectivity and mechanism of [3 + 2] cycloaddition reactions between nitrile oxide and 2,4-disubstituted cyclopentenes. A MEDT study

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How does the global electron density transfer diminish activation energies in polar cycloaddition reactions? A Molecular Electron Density Theory study

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Tetrahedron, 2017, 73, 1718
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Triethylsulfonium and triethylphosphonium cations as novel catalysts for the decomposition process of nitroethyl benzoates

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Phosphorus, Sulfur, and Silicon and the Related Elements, 2017, 192, 1252
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Unveiling the Unexpected Reactivity of Electrophilic Diazoalkanes in [3+2] Cycloaddition Reactions within Molecular Electron Density Theory

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Chemistry, 2021, 3, 74
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How a Chromium Tricarbonyl Complex Catalyzes the [3 + 2] Cycloaddition Reaction of N-Substituted Phenylnitrones with Styrene: A Molecular Electron Density Theory Analysis

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A Full Regioselective and Stereoselective Synthesis of 4‐Nitroisoxazolidines via Stepwise [3 + 2] Cycloaddition Reactions between (Z)‐C‐(9‐Anthryl)‐N‐arylnitrones and (E)‐3,3,3‐Trichloro‐1‐nitroprop‐1‐ene: Comprehensive Experimental and Theoretical Study

Radomir Jasiński, Magdalena Żmigrodzka, Ewa Dresler and Karolina Kula

Journal of Heterocyclic Chem, 2017, 54, 3314
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Stereoselective Synthesis of a Novel Series of Dispiro-oxindolopyrrolizidines Embodying Thiazolo[3,2-a]benzimidazole Motif: A Molecular Electron Density Theory Study of the Mechanism of the [3 + 2] Cycloaddition Reaction

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Chemistry, 2023, 5, 2392
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A theoretical investigation on the mechanism of cycloaddition reactions of fulvenes with tetrazine and diazacyclopentadienone derivatives

Mina Haghdadi, Mina Alashti and Hassan Ghasemnejad Bosra

Struct Chem, 2018, 29, 1511
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The Role of the Catalyst on the Reactivity and Mechanism in the Diels–Alder Cycloaddition Step of the Povarov Reaction for the Synthesis of a Biological Active Quinoline Derivative: Experimental and Theoretical Investigations

Soumia Lamri, Affaf Heddam, Meriem Kara, Wassila Yahia and Abdelmalek Khorief Nacereddine

Organics, 2021, 2, 57
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Mechanistic insight on the addition of 2,2,2-trifluorodiazoethane to 3-trifluoromethyl-2H-thiete 1,1-dioxide

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A Theoretical Evaluation of the Behavior of Nitrosoamidine upon Reacting with Methoxy Butadiene as Potential Heterodiene or Heterodienophile

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A DFT Study on the Barton–Kellogg Reaction – The Molecular Mechanism of the Formation of Thiiranes in the Reaction between Diphenyldiazomethane and Diaryl Thioketones

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Zwitterionic Pathway in the Diels–Alder Reaction: Solvent and Substituent Effects from ωB97XD/6-311G(d) Calculations

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Molecules, 2025, 30, 4710
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Stereoselective cycloaddition of biologically active thioindoline with the smallest nanocage in gas phase versus solution via density functional theory

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Theoretical Study of the Mechanism and Regioselectivity of Prop-2-Yn-1-Ol with Azide in [3+2] Cycloaddition Reactions

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Regio- and stereoselectivity of the [3+2] cycloaddition of nitrones with methyl-acetophenone: A DFT investigation

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Study on Regio- and Diastereoselectivity of the 1,3-Dipolar Cycloaddition Reaction of Azomethine Ylide with 2-(Benzo[d]thiazol-2-yl)-3-(aryl)acrylonitrile: Synthesis, Spectroscopic, and Computational Approach

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Solvent effects on cycloaddition reactions of potent spin-trapping probe N-tert-butylmethanimine N-oxide: A DFT study

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Unveiling the Chemistry of Higher-Order Cycloaddition Reactions within the Molecular Electron Density Theory

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Chemistry, 2022, 4, 735
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Elucidation of the molecular mechanisms of 1,2,3,5- and 1,2,4,5-tetrazines with strained and electron-rich alkynes

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Synthesis, Characterization, DFT mechanistic study, Antibacterial Activity, Molecular modeling, and ADMET properties of novel chromone-isoxazole hybrids

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Accelerated Dimerization of α,β-Unsaturated D-Xylo-Hexofurano-5-ulose Derivatives through Asynchronous Hetero-Diels–Alder Reaction

Victoria Rodríguez-Tzompantzi, Julio M. Hernández-Pérez, Isaías Morales-Salazar, Jacinto Sandoval-Lira, Leticia Quintero, Silvano Cruz-Gregorio and Fernando Sartillo-Piscil

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A Molecular Electron Density Theory Study of the Domino Reaction of N-Phenyl Iminoboranes with Benzaldehyde Yielding Fused Bicyclic Compounds

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Molecules, 2023, 28, 6211
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Adaptive Transition-State Refinement with Learned Equilibrium Flows

Samir Darouich, Vinh Tong, Tanja Bien, Johannes Kästner and Mathias Niepert

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Synthesis and Evaluation of Antimicrobial Activity of the Rearranged Abietane Prattinin A and Its Synthetic Derivatives

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Molecules, 2024, 29, 650
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Mechanistic aspects of the synthesis of seven‐membered internal nitronates via stepwise [4 + 3] cycloaddition involving conjugated nitroalkenes: Molecular Electron Density Theory computational study

Agnieszka Kącka‐Zych and Radomir Jasiński

J Comput Chem, 2022, 43, 1221
DOI: 10.1002/jcc.26885

Understanding the kinetics and mechanism of thermal cheletropic elimination of N2 from (2,5-dihydro-1H-pyrrol-1-ium-1-ylidene) amide using RRKM and ELF theories

Ehsan Zahedi, Majid Mozaffari, Farzaneh Shahsavar, Abolfazl Shiroudi and Michael S. Deleuze

Res Chem Intermed, 2017, 43, 1575
DOI: 10.1007/s11164-016-2716-3

A novel alpha‐amylase inhibitor‐based spirooxindole‐pyrrolidine‐clubbed thiochromene‐pyrzaole pharmacophores: Unveiling the [3+2] cycloaddition reaction by molecular electron density theory

Mohammad Shahidul Islam, Abdullah Mohammed Al‐Majid, Matti Haukka, Zahida Parveen, Nabeela Ravaiz, Abdul Wadood, Ashfaq Ur Rehman, Mar Ríos‐Gutiérrez, Luis R. Domingo and Assem Barakat

Chem Biol Drug Des, 2023, 102, 972
DOI: 10.1111/cbdd.14299

DFT Study and Synthesis of Novel Bioactive Bispyrazole using Mg/Al-LDH as a Solid Base Catalyst

Soufiane Akhramez, Youness Achour, Mustapha Dib, Lahoucine Bahsis, Hajiba Ouchetto, Abderrafia Hafid, Mostafa Khouili and Mohammadine El Haddad

CCB, 2021, 14, 240
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Regioselectivity, stereoselectivity, and molecular mechanism of [3 + 2] cycloaddition reactions between 2-methyl-1-nitroprop-1-ene and (Z)-C-aryl-N-phenylnitrones: a DFT computational study

Ewa Dresler, Agnieszka Kącka-Zych, Magdalena Kwiatkowska and Radomir Jasiński

J Mol Model, 2018, 24
DOI: 10.1007/s00894-018-3861-y

Unveiling the regioselective synthesis of antiviral 5-isoxazol-5-yl-2´-deoxyuridines from the perspective of a molecular electron density theory

Nivedita Acharjee, Haydar Mohammad-Salim and Mrinmoy Chakraborty

J Serb Chem Soc, 2022, 87, 707
DOI: 10.2298/JSC211014106A

Decoding the reaction mechanism of the cyclocondensation of ethyl acetate2‐oxo‐2‐(4‐oxo‐4H‐pyrido [1.2‐a] pyrimidin‐3‐yl) polyazaheterocycle and ethylenediamine using bond evolution theory

Mbah Bake Maraf, Adjieufack Abel Idrice, Manwal A. Mekoung Pélagie, Auguste Abouem A. Zintchem, Gouet Bebga, Lydia Rhyman, Mbouombouo Ndassa Ibrahim and Ponnadurai Ramasami

J Comput Chem, 2022, 43, 972
DOI: 10.1002/jcc.26853

[3 + 2] cycloaddition reactions of C, N-diarylnitrone to arylallene and N-aryl-C-carbamoyl nitrones to methyl buta-2, 3-dienoate. A theoretical study of reactivity, site, and regio-selectivity

Komla Emmanuel Oyetey, Albert Aniagyei, Elliot S. Menkah, Caroline R. Kwawu, Collins Obuah, Hawa Osman and Evans Adei

Reac Kinet Mech Cat, 2026, 139, 1295
DOI: 10.1007/s11144-025-03027-3

Unveiling the Reaction Mechanism of Diels‐Alder Cycloadditions between 2,5‐Dimethylfuran and Ethylene Derivatives Using Topological Tools

Mohamed Chellegui, Abel Idrice Adjieufack, Mahmoud Trabelsi, Vincent Liégeois and Benoît Champagne

ChemPhysChem, 2025, 26
DOI: 10.1002/cphc.202400896