A new way of studying chemical reactions: a hand-in-hand URVA and QTAIM approach

Sadisha Nanayakkara and Elfi Kraka

Phys. Chem. Chem. Phys., 2019, 21, 15007
DOI: 10.1039/C9CP01933B

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

Revisiting the bonding evolution theory: a fresh perspective on the ammonia pyramidal inversion and bond dissociations in ethane and borazane

Leandro Ayarde-Henríquez, Cristian Guerra, Mario Duque-Noreña and Eduardo Chamorro

Phys. Chem. Chem. Phys., 2023, 25, 27394
DOI: 10.1039/D3CP03572G

Hemicellulose pyrolysis: mechanism and kinetics of functionalized xylopyranose

Leandro Ayarde-Henríquez, Jacopo Lupi and Stephen Dooley

Phys. Chem. Chem. Phys., 2024, 26, 12820
DOI: 10.1039/D3CP06094B

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

Unveiling the reaction mechanism and the regioselectivity of Diels–Alder cycloadditions between 2-methoxy-3-thiophenylbutadiene and methyl vinyl ketone using topological tools

Mohamed Chellegui, Sabir A. Mohammed Salih, Lakhdar Benhamed, Haydar A. Mohammad-Salimd and Ali Ben Ahmed

RSC Adv., 2026, 16, 17283
DOI: 10.1039/D6RA00118A

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 retrospective view on curly arrows revealed by the bonding evolution theory and non-covalent interactions: reaction mechanisms meet quantum foundations

A. Echeverri, M. Oliva, V. S. Safont, J. Contreras-García and J. Andrés

Phys. Chem. Chem. Phys., 2026, 28, 5606
DOI: 10.1039/D5CP04776E

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

Sc(OTf)3-catalyzed [3 + 2]-cycloaddition of nitrones with ynones

Chun-Ting He, Xiao-Li Han, Yan-Xue Zhang, Zhen-Ting Du, Chang-Mei Si and Bang-Guo Wei

Org. Biomol. Chem., 2021, 19, 457
DOI: 10.1039/D0OB02158J

Topological investigation of the reaction mechanism of glycerol carbonate decomposition by bond evolution theory

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

RSC Adv., 2021, 11, 10083
DOI: 10.1039/D0RA09755A

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

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

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

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
DOI: 10.1002/poc.70065

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
DOI: 10.1016/j.jmgm.2022.108141

Understanding the sequence of the electronic flow along the HCN/CNH isomerization within a bonding evolution theory quantum topological framework

Eduardo Chamorro, Yolanda Prado, Mario Duque-Noreña, Nestor Gutierrez-Sánchez and Elizabeth Rincón

Theor Chem Acc, 2019, 138
DOI: 10.1007/s00214-019-2440-3

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

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

Stable peri‐Naphthoisatogens without C2 Protection: Synthesis via Aldrone Condensation, Optical Properties and 1,3‐Dipolar Cycloaddition Reaction

Indraneel Debnath, Tirupati Roy, Dharismita Borah and Kingsuk Mahata

Chemistry An Asian Journal, 2023, 18
DOI: 10.1002/asia.202300827

How effectively bonding evolution theory retrieves and visualizes curly arrows: The cycloaddition reaction of cyclic nitrones

Abel I. Adjieufack, Maraf Mbah Bake, Joseph Ketcha Mbadcam, Ibrahim Mbouombouo Ndassa, Juan Andrés, Mónica Oliva and Vicent S. Safont

Int J of Quantum Chemistry, 2019, 119
DOI: 10.1002/qua.25985

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

Regiodivergence in the Cycloadditions between a Cyclic Nitrone and Carbonyl-Type Dipolarophiles

Alberto Esteban, Carlos T. Nieto, Narciso M. Garrido, Francisca Sanz and David Díez

J. Org. Chem., 2025, 90, 11020
DOI: 10.1021/acs.joc.5c00727

On the electron flow sequence driving the hydrometallation of acetylene by lithium hydride

Eduardo Chamorro, Mario Duque-Noreña, Savaş Kaya, Elizabeth Rincón and Patricia Pérez

J Mol Model, 2018, 24
DOI: 10.1007/s00894-018-3841-2

1,3-Dipolar Cycloadditions by a Unified Perspective Based on Conceptual and Thermodynamics Models of Chemical Reactivity

César Barrales-Martínez, Jorge I. Martínez-Araya and Pablo Jaque

J. Phys. Chem. A, 2021, 125, 801
DOI: 10.1021/acs.jpca.0c10013

Theoretical insights into the static chemical reactivity and NLO properties of some conjugated carbonyl compounds: case of 5-aminopenta-2,4-dienal derivatives

Asma Merouane, Asmaa Mostefai, Djebar Hadji, Ali Rahmouni, Mohamed Bouchekara, Amina Ramdani and Safia Taleb

Monatsh Chem, 2020, 151, 1095
DOI: 10.1007/s00706-020-02653-y

How a Chromium Tricarbonyl Complex Catalyzes the [3 + 2] Cycloaddition Reaction of N-Substituted Phenylnitrones with Styrene: A Molecular Electron Density Theory Analysis

Abel Idrice Adjieufack, Jean Moto Ongagna, Ariane Pouyewo Tenambo, Ernest Opoku and Ibrahim Ndassa Mbouombouo

Organometallics, 2022, 41, 3809
DOI: 10.1021/acs.organomet.2c00394

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

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

On the Notation of Catastrophes in the Framework of Bonding Evolution Theory: Case of Normal and Inverse Electron Demand Diels‐Alder Reactions

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

ChemPhysChem, 2022, 23
DOI: 10.1002/cphc.202200343

A bonding evolution theory study of the reaction between methylidyne radical, CH(X2Π), and cyclopentadiene, C5H6

Juan Andrés, Vicent S. Safont, Mónica Oliva, Kacee L. Caster and Fabien Goulay

Int J of Quantum Chemistry, 2022, 122
DOI: 10.1002/qua.26892

A DFT Study on the Barton–Kellogg Reaction – The Molecular Mechanism of the Formation of Thiiranes in the Reaction between Diphenyldiazomethane and Diaryl Thioketones

Grzegorz Mlostoń, Radomir Jasiński, Karolina Kula and Heinz Heimgartner

Eur J Org Chem, 2020, 2020, 176
DOI: 10.1002/ejoc.201901443

Unraveling the sequence of electron flows along the reaction mechanism by quantum topological tools: The 32CA reaction of acetonitrile oxide with 7-bromo-oxanorborn-5-en-2-one

Adjieufack Abel Idrice, Djogang Lucie Karelle, Lekene Ngouateu Rene Blaise, Mbah Bake Maraf, Nana Nouhou Cyrille, Emadak Alphonse, Ketcha Joseph Mbadcam and Mbouombouo Ndassa Ibrahim

Journal of Molecular Graphics and Modelling, 2020, 96, 107513
DOI: 10.1016/j.jmgm.2019.107513

Elucidation of the molecular mechanisms of 1,2,3,5- and 1,2,4,5-tetrazines with strained and electron-rich alkynes

Mahshid Hamzehloueian and Mina Haghdadi

Tetrahedron, 2022, 119, 132860
DOI: 10.1016/j.tet.2022.132860

Computational insights into the reaction mechanism of the synthesis of quinazoline derivatives via the cyclocondensation reaction between methyl 2-amino-4-(2-diethylaminoethoxy)-5-methoxybenzoate and formamide

Ariane Pouyewo Tenambo, Abel Idrice Adjieufack, Monique Bassomo Ewonkem, Maraf Bake Mbah, Auguste Abouem A. Zintchem and Ibrahim Mbouombouo Ndassa

Computational and Theoretical Chemistry, 2024, 1235, 114539
DOI: 10.1016/j.comptc.2024.114539

Density Functional Theory Investigation of the Binding of ThioTEPA to Purine Bases: Thermodynamics and Bond Evolution Theory Analysis

Emna Cherni, Abel Idrice Adjieufack, Benoît Champagne, Manef Abderrabba, Sameh Ayadi and Vincent Liégeois

J. Phys. Chem. A, 2020, 124, 4068
DOI: 10.1021/acs.jpca.0c01792

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
DOI: 10.1002/jcc.70164

Exploring The Sequence of Electron Density Along The Chemical Reactions Between Carbonyl Oxides And Ammonia/Water Using Bond Evolution Theory

Abel Idrice Adjieufack, Maraf Mbah Bake, Charnel Nguemo Nguimkeu, Julien Pilmé and Ibrahim Mbouombouo Ndassa

ChemPhysChem, 2021, 22, 1792
DOI: 10.1002/cphc.202100221

Topology Meets Reactivity: Rationalizing Electron Rearrangements in Cycloadditions Through Thom’s Polynomials and Bonding Evolution Theory

Leandro Ayarde-Henríquez, Cristian J. Guerra, Hans Lenes, Elizabeth Rincón and Eduardo Chamorro

Reactions, 2026, 7, 1
DOI: 10.3390/reactions7010001

Deciphering the Molecular Mechanism of Intramolecular Reactions from the Perspective of Bonding Evolution Theory

Abel Idrice Adjieufack, Juan Andrés, Mónica Oliva and Vicent Sixte Safont

Physchem, 2022, 2, 207
DOI: 10.3390/physchem2030015