Metal coordination-driven photochromism in Schiff bases incorporating 1,2,4-triazole and hydroxyphenyl moieties

Aleksei A. Anisimov, Anna A. Bovkunova, Ekaterina V. Dubasova, Victoria E. Gontcharenko, Ilya V. Taydakov, Evgeniya S. Bazhina, Igor L. Eremenko and Ivan V. Ananyev

CrystEngComm, 2025, 27, 7944
DOI: 10.1039/D5CE00934K

Solvent-driven azide-induced mononuclear discreteversusone-dimensional polymeric aromatic Möbius cadmium(ii) complexes of an N6tetradentate helical ligand

Farhad Akbari Afkhami, Ghodrat Mahmoudi, Atash V. Gurbanov, Fedor I. Zubkov, Fengrui Qu, Arunava Gupta and Damir A. Safin

Dalton Trans., 2017, 46, 14888
DOI: 10.1039/C7DT02952G

Polymorphism phenomenon of the naphthyl-containing N-salicylidenaniline derivative: syntheses, crystal structures, optical properties, and theoretical calculations

Elizaveta V. Panova, Julia K. Voronina, Asmet N. Azizova, Ömer Faruk Tutar, Ghodrat Mahmoudi and Damir A. Safin

CrystEngComm, 2025, 27, 3502
DOI: 10.1039/D5CE00191A

Towards understanding intermolecular interactions in hydantoin derivatives: the case of cycloalkane-5-spirohydantoins tethered with a halogenated benzyl moiety

Anita Lazić, Nemanja Trišović, Lidija Radovanović, Jelena Rogan, Dejan Poleti, Željko Vitnik, Vesna Vitnik and Gordana Ušćumlić

CrystEngComm, 2017, 19, 469
DOI: 10.1039/C6CE02210C

Synthesis, optical properties and in silico studies of the Schiff base with bulky aromatic fragments

Elizaveta V. Panova, Julia K. Voronina, Asmet N. Azizova, Ömer Faruk Tutar, Ghodrat Mahmoudi and Damir A. Safin

Journal of Molecular Structure, 2025, 144637
DOI: 10.1016/j.molstruc.2025.144637

Evaluation of experimental, computational, molecular docking and dynamic simulation of flucytosine

Neha Agarwal, Aysha Fatima, Prabuddha Bhattacharya, S. Muthu, Himanshu Arora, Nazia Siddiqui and Saleem Javed

Journal of Biomolecular Structure and Dynamics, 2023, 41, 10430
DOI: 10.1080/07391102.2022.2159530

Molecular Docking, Dynamic Simulation and DFT Approach to Noble “2-Hydrazinobenzothiazole” Compound

Arun Sharma, Aysha Fatima, Manzoor A. Malla, Ghazala Khanum, Anuj Kumar, Meenakshi Singh, Khamael M. Abualnaja, Khaled Althubeiti, S. Muthu, Nazia Siddiqui and Saleem Javed

Polycyclic Aromatic Compounds, 2023, 43, 4271
DOI: 10.1080/10406638.2022.2089176

Hydrogen bonding effect on the thermal behavior of acidic ionic liquids

Rumyana Yankova and Ivaylo Tankov

Journal of Molecular Structure, 2021, 1238, 130416
DOI: 10.1016/j.molstruc.2021.130416

New insight into the structure and properties of silver selenate

Rumyana Yankova, Tsvetelina Yotova, Tsvetan Tsenov and Dencho Mihov

Journal of Molecular Structure, 2023, 1289, 135774
DOI: 10.1016/j.molstruc.2023.135774

DFT, Molecular Docking, Molecular Dynamics Simulation, MMGBSA Calculation and Hirshfeld Surface Analysis of 5-Sulfosalicylic Acid

Aysha Fatima, Himanshu Arora, Prabuddha Bhattacharya, Nazia Siddiqui, Khamael M. Abualnaja, Pankaj Garg and Saleem Javed

Journal of Molecular Structure, 2023, 1273, 134242
DOI: 10.1016/j.molstruc.2022.134242

In Silico Studies of 2-((2-Hydroxybenzylidene)hydrazineylidene)-2-phenylacetaldehyde Oxime

D. A. Safin

Russ. J. Phys. Chem., 2024, 98, 2562
DOI: 10.1134/S0036024424701759

Exploration of experimental, theoretical, Hirshfeld surface, molecular docking and electronic excitation studies of Menadione: A potent anti-cancer agent

Neha Singh, Aysha Fatima, Meenakshi Singh, Mukesh kumar, Indresh Verma, S. Muthu, Nazia Siddiqui and Saleem Javed

Journal of Molecular Liquids, 2022, 351, 118670
DOI: 10.1016/j.molliq.2022.118670

Interaction of Hydrazonophenylacetaldehyde Oxime with Acetone: Nitrone versus Oxime

Elizaveta V. Panova and Damir A. Safin

ChemistrySelect, 2024, 9
DOI: 10.1002/slct.202402746

Computational, spectroscopic, Hirshfeld surface, electronic state and molecular docking studies on phthalic anhydride

Aysha Fatima, Ghazala Khanum, Arun Sharma, Km Garima, Sandhya Savita, Indresh Verma, Nazia Siddiqui and Saleem Javed

Journal of Molecular Structure, 2022, 1249, 131571
DOI: 10.1016/j.molstruc.2021.131571

Synthesis, single crystal structure, DNA binding and antioxidant properties of 5-(4-(dimethylamino)phenyl)-3-(thiophen-2-yl)-pyrazoline-1-carbothioamide

Manish Rana, Aysha Fatima, Nazia Siddiqui, Sajad Hussain Dar, Saleem Javed and Rahisuddin

Journal of Molecular Structure, 2022, 1261, 132950
DOI: 10.1016/j.molstruc.2022.132950

Synthesis, spectroscopic characterization, crystal structure, Hirshfeld surface analysis and antimicrobial activities of two triazole Schiff bases and their silver complexes

Zakaria Bouhidel, Aouatef Cherouana, Pierrick Durand, Abdelatif Doudouh, Filippo Morini, Benoit Guillot and Slimane Dahaoui

Inorganica Chimica Acta, 2018, 482, 34
DOI: 10.1016/j.ica.2018.05.028

Experimental Spectroscopic, DFT, Molecular Docking, and Molecular Dynamics Simulation Investigations on m-Phenylenediamine (Monomer and Trimer)

Aysha Fatima, Akram Ali, Ramya Rajan, Indresh Verma, S. Muthu, Nazia Siddiqui, Pankaj Garg and Saleem Javed

Polycyclic Aromatic Compounds, 2023, 43, 8599
DOI: 10.1080/10406638.2022.2150655

A Family of Ethyl N-Salicylideneglycinate Dyes Stabilized by Intramolecular Hydrogen Bonding: Photophysical Properties and Computational Study

Larisa Alkhimova, Maria Babashkina and Damir Safin

Molecules, 2021, 26, 3112
DOI: 10.3390/molecules26113112

Solubility of N-Acetyl-L-glutamine in twelve Mono-solvents: Characterization, Determination, Analysis, and model correlation

Dandan Liu, Yongjie Wang, Shujing Zhang, Jiaxin Wang, Mingyu Jing, Zhenyu Li and Peng Wang

Journal of Molecular Liquids, 2024, 405, 125024
DOI: 10.1016/j.molliq.2024.125024

Combined experimental and quantum computational studies on 5-Fluorouracil salicylic acid cocrystal: Assessment on anti-breast cancer potential through docking simulation

Jayapriyanga Karuppasamy, Azar Zochedh, Bandar Ali Al-Asbahi, Yedluri Anil Kumar, Athimoolam Shunmuganarayanan and Asath Bahadur Sultan

Journal of Molecular Structure, 2024, 1311, 138406
DOI: 10.1016/j.molstruc.2024.138406

Methyl- versus ethyl-directed formation of square-planar Cobalt(II) and octahedral Cobalt(III) chelates of the in situ generated Schiff bases

Elizaveta V. Panova, Julia K. Voronina and Damir A. Safin

Polyhedron, 2024, 257, 117014
DOI: 10.1016/j.poly.2024.117014

Experimental, theoretical, hirschfeld surface, electronic excitation and molecular docking studies on fomepizole(4-Methyl-1H-pyrazole)

Km. Pooja, Aysha Fatima, Arun Sharma, Km. Garima, Sandhya Savita, Mukesh Kumar, Indresh Verma, Nazia Siddiqui and Saleem Javed

Journal of Molecular Structure, 2022, 1256, 132549
DOI: 10.1016/j.molstruc.2022.132549

Preparation, Characterization, Hirshfeld surface, Reduced density gradient analysis and transformation of 2,4-dinitroanisole with different crystal forms

Chen Cong, Liu Lulu, Su Hongping, Dai Si, Chen Jun, Chen Lizhen and Wang Jianlong

Journal of Molecular Structure, 2025, 1321, 140261
DOI: 10.1016/j.molstruc.2024.140261

Conformational stability, quantum computational, spectroscopic, molecular docking and molecular dynamic simulation study of 2-hydroxy-1-naphthaldehyde

Arun Sharma, Ghazala Khanum, Anuj Kumar, Aysha Fatima, Meenakshi Singh, Khamael M. Abualnaja, Khaled Althubeiti, S. Muthu, Nazia Siddiqui and Saleem Javed

Journal of Molecular Structure, 2022, 1259, 132755
DOI: 10.1016/j.molstruc.2022.132755

Novel cyclohexyl-containing N-salicylidene aniline Schiff bases: Synthesis, characterization, DFT studies, photophysical properties and potency against SARS-CoV-2 proteins

Elizaveta V. Panova and Damir A. Safin

Journal of Molecular Structure, 2025, 1323, 140443
DOI: 10.1016/j.molstruc.2024.140443

Quantum computational, spectroscopic analysis, and molecular docking studies of 2-chloroethyl benzene

Km. Garima, Sandhya Savita, J. N. Cheerlin Mishma, V. S. Jeba Reeda, S. Muthu, Nazia Siddiqui and Saleem Javed

Discov. Chem., 2024, 1
DOI: 10.1007/s44371-024-00061-3

Mono- versus bifunctionalized Schiff base as a condensation product of m-phenylenediamine and salicylaldehyde: experimental and computational studies

Damir A. Safin

J Chem Sci, 2024, 136
DOI: 10.1007/s12039-023-02234-6

Photophysical properties of ethyl N-(5-bromosalicylidene)glycinate and ethyl N-(5-nitrosalicylidene)glycinate in CH2Cl2

Alexey A. Shiryaev, Tatyana M. Burkhanova, Ghodrat Mahmoudi, Maria G. Babashkina and Damir A. Safin

Journal of Luminescence, 2020, 226, 117454
DOI: 10.1016/j.jlumin.2020.117454

Quantum computational, spectroscopic, Hirshfeld surface, electronic state and molecular docking studies on sulfanilic acid: An anti-bacterial drug

Aysha Fatima, Ghazala Khanum, Sandhya Savita, Km Pooja, Indresh Verma, Nazia Siddiqui and Saleem Javed

Journal of Molecular Liquids, 2022, 346, 117150
DOI: 10.1016/j.molliq.2021.117150

Crystal Structure, Topology, DFT and Hirshfeld Surface Analysis of a Novel Charge Transfer Complex (L3) of Anthraquinone and 4-{[(anthracen-9-yl)meth-yl] amino}-benzoic Acid (L2) Exhibiting Photocatalytic Properties: An Experimental and Theoretical Approach

Adeeba Ahmed, Aysha Fatima, Sonam Shakya, Qazi Inamur Rahman, Musheer Ahmad, Saleem Javed, Huda Salem AlSalem and Aiman Ahmad

Molecules, 2022, 27, 1724
DOI: 10.3390/molecules27051724

Spectroscopic, quantum computational, molecular dynamic simulations, and molecular docking investigation of the biologically important compound-2,6-diaminopyridine

Sandhya Savita, Aysha Fatima, Prabuddha Bhattacharya, A. Saral, Nazrul Haq, S. Muthu, Bharat Lal Sahu, Nazia Siddiqui and Saleem Javed

Spectroscopy Letters, 2025, 58, 195
DOI: 10.1080/00387010.2024.2424453

Nature of the chemical interactions in the multifunctional ionic liquid tris(2-aminothiazolium) hydrogen sulfate sulfate monohydrate

Ivaylo Tankov and Rumyana Yankova

Journal of Molecular Liquids, 2021, 326, 115366
DOI: 10.1016/j.molliq.2021.115366

Experimental Spectroscopic, Structural (Monomer and Dimer), Molecular Docking, Molecular Dynamics Simulation and Hirshfeld Surface Analysis of 2-Amino-6-Methylpyridine

Aysha Fatima, Meenakshi Singh, Khamael M. Abualnaja, Khaled Althubeiti, S. Muthu, Nazia Siddiqui and Saleem Javed

Polycyclic Aromatic Compounds, 2023, 43, 3910
DOI: 10.1080/10406638.2022.2080726

Electronic structure, reactivity, and Hirshfeld surface analysis of carvone

Rumyana Yankova, Milen Dimov, Krasimira Dobreva and Albena Stoyanova

Journal of Chemical Research, 2019, 43, 319
DOI: 10.1177/1747519819863957

Tetrel Bonding and Other Non-Covalent Interactions Assisted Supramolecular Aggregation in a New Pb(II) Complex of an Isonicotinohydrazide

Ghodrat Mahmoudi, Marjan Abedi, Simon E. Lawrence, Ennio Zangrando, Maria G. Babashkina, Axel Klein, Antonio Frontera and Damir A. Safin

Molecules, 2020, 25, 4056
DOI: 10.3390/molecules25184056

New Photochromic Zinc(II) Complexes with 1,2,4-Triazole-Containing Schiff Bases

A. A. Bovkunova, A. A. Anisimov, V. E. Gontcharenko, E. S. Bazhina, I. V. Taydakov, I. L. Eremenko and I. V. Ananyev

Russ J Coord Chem, 2025, 51, 1082
DOI: 10.1134/S1070328425601529

Crystal structure, IR investigation and interpretation of interactions in cobalt selenate pentahydrate

Dencho Mihov and Rumyana Yankova

Chemical Data Collections, 2021, 36, 100776
DOI: 10.1016/j.cdc.2021.100776

A nickel(II) trinuclear heteroleptic coordination compound derived from nickel acetate and a mixture of salicylaldehyde and cyclohexylamine

Elizaveta V. Panova, Julia K. Voronina, Rosa M. Gomila, Antonio Frontera, Asmet N. Azizova, Ömer Faruk Tutar, Ghodrat Mahmoudi and Damir A. Safin

Journal of Molecular Structure, 2025, 1348, 143222
DOI: 10.1016/j.molstruc.2025.143222

In silico insights into the structural and electronic properties of cobalt coordination compounds obtained from Schiff bases with bulky fragments

Elizaveta V. Panova and Damir A. Safin

Computational and Theoretical Chemistry, 2025, 1245, 115082
DOI: 10.1016/j.comptc.2025.115082

A Hirshfeld surface analysis, crystal structure and infrared characterization of rubidium selenate

Rumyana Yankova

Chemical Data Collections, 2020, 28, 100463
DOI: 10.1016/j.cdc.2020.100463

Spectroscopic Tracking of Salicylideneaniline Photocolored Crystals: An Attempt to Quantify Polymorph-Dependent Features toward Precise Structure–Function Correlation Analysis

Ryo Koibuchi, Isao Yoshikawa and Hirohiko Houjou

J. Phys. Chem. A, 2022, 126, 4164
DOI: 10.1021/acs.jpca.2c01689

Crystal growth, hirshfeld surfaces and quantum chemical investigations of 3-amino-1,2,4-triazolinium (1 +) hydrogen l-tartrate single crystal for nonlinear optical applications

A. Logeswari, N. Prabavathi, MWilliam Carry, Muthu Senthil Pandian, P. Ramasamy and P. Pounraj

J Mater Sci: Mater Electron, 2023, 34
DOI: 10.1007/s10854-022-09702-8

Quantum computational, spectroscopic characterization, Hirshfeld analysis & molecular docking studies on p-toluenesulfonic acid (p-TSA) or tosylic acid

Hero Khan Pathan, Ghazala Khanum, Rabia Javed, Nazia Siddiqui, S. Selvakumari, S Muthu, Akram Ali, Himanshu Arora, Mohd Afzal, Anuj Kumar and Saleem Javed

Chemical Physics Impact, 2023, 7, 100320
DOI: 10.1016/j.chphi.2023.100320

Quasi-aromatic Möbius Metal Chelates

Ghodrat Mahmoudi, Farhad A. Afkhami, Alfonso Castiñeiras, Isabel García-Santos, Atash Gurbanov, Fedor I. Zubkov, Mariusz P. Mitoraj, Mercedes Kukułka, Filip Sagan, Dariusz W. Szczepanik, Irina A. Konyaeva and Damir A. Safin

Inorg. Chem., 2018, 57, 4395
DOI: 10.1021/acs.inorgchem.8b00064

A chiral (1R,2R)-N,N′-bis-(salicylidene)-1,2-diphenyl-1,2-ethanediamine Schiff base dye: synthesis, crystal structure, Hirshfeld surface analysis, computational study, photophysical properties and in silico antifungal activity

Alexey A. Shiryaev, Anastasiya N. Goncharenko, Tatyana M. Burkhanova, Larisa E. Alkhimova, Maria G. Babashkina, Ravikumar Chandrasekaran and Damir A. Safin

J IRAN CHEM SOC, 2021, 18, 2897
DOI: 10.1007/s13738-021-02237-5

Ligand-dictated planar versus bent nickel(II) chelates of the Schiff bases: Synthesis, crystal structures, optical properties, DFT and molecular docking studies

Elizaveta V. Panova, Julia K. Voronina and Damir A. Safin

Inorganic Chemistry Communications, 2024, 166, 112407
DOI: 10.1016/j.inoche.2024.112407

Experimental spectroscopic, Quantum computational, Hirshfeld surface and molecular docking studies on 3-Pyridinepropionic acid

Sandhya Savita, Aysha Fatima, Km. Garima, Km. Pooja, Indresh Verma, Nazia Siddiqui and Saleem Javed

Journal of Molecular Structure, 2021, 1243, 130932
DOI: 10.1016/j.molstruc.2021.130932

Spectroscopic, molecular structure, electronic, Hirshfeld surface, molecular docking, and thermodynamic investigations of trans-4-hydroxy-L-proline by DFT method

Aysha Fatima, Meenakshi Singh, Neha Agarwal, Indresh Verma, Ray J. Butcher, Nazia Siddiqui and Saleem Javed

Journal of Molecular Liquids, 2021, 343, 117549
DOI: 10.1016/j.molliq.2021.117549

Hirshfeld surface, DFT vibrational (FT-IR) and electronic (UV–vis) studies on 4-amino-1H-1,2,4-triazolium nitrate

Ivaylo Tankov and Rumyana Yankova

Journal of Molecular Structure, 2019, 1179, 581
DOI: 10.1016/j.molstruc.2018.11.050

Mechanistic investigation of molecular geometry, intermolecular interactions and spectroscopic properties of pyridinium nitrate

Ivaylo Tankov and Rumyana Yankova

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2019, 219, 53
DOI: 10.1016/j.saa.2019.04.027

Cyclohexyl-functionalized N-salicylidene aniline Schiff base: Synthesis, characterization, photophysical properties, DFT calculations and in silico ADMET profiling

Elizaveta V. Panova and Damir A. Safin

Journal of Molecular Structure, 2025, 1348, 143359
DOI: 10.1016/j.molstruc.2025.143359

Quantum Computational, Spectroscopic, Hirshfeld Surface Analysis of 3-Picoline (Monomer and Dimer) by DFT/TD-DFT with Different Solvents, Molecular Docking, and Molecular Dynamic Studies

Km. Garima, Aysha Fatima, Km. Pooja, Sandhya Savita, Manoj Sharma, Mohit Kumar, S. Muthu, Nazia Siddiqui and Saleem Javed

Polycyclic Aromatic Compounds, 2023, 43, 7828
DOI: 10.1080/10406638.2022.2140681

Metal chelates constructed from CdHal2 (Hal = Cl, Br, I) and 1,2-diphenyl-1,2-bis((phenyl(pyridin-2-yl)methylene)hydrazono)ethane

Farhad Akbari Afkhami, Ghodrat Mahmoudi, Ali Akbar Khandar, Jonathan M. White, Irina A. Konyaeva and Damir A. Safin

Journal of Molecular Structure, 2019, 1176, 743
DOI: 10.1016/j.molstruc.2018.09.036

Quantum Computational, Spectroscopic and Molecular Docking Studies on N-(4-Hydroxyphenyl)picolinamide

Meenakshi Singh, Mukesh Kumar, Neha Singh1, Shikha Sharma, Neha Agarwal, Indresh Verma, Satyavir Singh, Nazia Siddiqui and Saleem Javed

ajomc, 2021, 6, 186
DOI: 10.14233/ajomc.2021.AJOMC-P334

Experimental Spectroscopic, Computational, Hirshfeld Surface, Molecular Docking Investigations on 1H-Indole-3-Carbaldehyde

Aysha Fatima, Ghazala Khanum, Arun Sharma, Indresh Verma, Himanshu Arora, Nazia Siddiqui and Saleem Javed

Polycyclic Aromatic Compounds, 2023, 43, 1263
DOI: 10.1080/10406638.2022.2026989

Synthesis, Characterization, Crystal Structure, Hirshfeld Surface, Electronic Excitation, Molecular Docking, and DFT Studies on 2-Amino Thiophene Derivative

Aysha Fatima, Ghazala Khanum, Indresh Verma, Ray J. Butcher, Nazia Siddiqui, Sanjay Kumar Srivastava and Saleem Javed

Polycyclic Aromatic Compounds, 2023, 43, 1644
DOI: 10.1080/10406638.2022.2032769

Quantum Computational, Spectroscopic (FT-IR, FT-Raman, NMR, and UV–Vis) Hirshfeld Surface and Molecular Docking-Dynamics Studies on 5-Hydroxymethyluracil (Monomer and Trimer)

Mohit Kumar, Gautam Jaiswar, Mohd. Afzal, Mohd. Muddassir, Abdullah Alarifi, Aysha Fatima, Nazia Siddiqui, Rashid Ayub, Naaser A. Y. Abduh, Waseem Sharaf Saeed and Saleem Javed

Molecules, 2023, 28, 2116
DOI: 10.3390/molecules28052116

Quantum chemical, spectroscopic, hirshfeld surface and molecular docking studies on 2-aminobenzothiazole

Mohit Kumar, Meenakshi Singh, Gautam Jaiswar, Ram Sunil Kumar Lalji, Brajendra K. Singh, Arun Sharma, Ghazala Khanum, Aysha Fatima, Anuj Kumar, Jaipal, Nazia Siddiqui and Saleem Javed

Journal of Molecular Structure, 2022, 1253, 132254
DOI: 10.1016/j.molstruc.2021.132254

Hirshfeld surface analysis and IR investigation for the rubidium hexaaquacopper(II) selenate

Rumyana Yankova

Chemical Data Collections, 2020, 27, 100379
DOI: 10.1016/j.cdc.2020.100379

Synthesis of polyoxometalate based copper-amino-triazole inorganic-organic hybrid materials and related chemistry

Neeraj Kumar Mishra, Anjali Tripathi and Sabbani Supriya

Results in Chemistry, 2022, 4, 100454
DOI: 10.1016/j.rechem.2022.100454

Effect of coordination of 1,2,4-triazole moiety in Cu(ii) and Zn(ii) compounds with 2-{[(4H-1,2,4-triazol-4-yl)imino]methyl}phenol on their antimicrobial activity

A. A. Bovkunova, E. S. Bazhina, M. A. Shmelev, N. V. Gogoleva, A. A. Pavlov, E. A. Varaksina, I. V. Taydakov, L. N. Fetisov, A. E. Svyatogorova, N. O. Andros, A. A. Zubenko, A. V. Lyamin, D. D. Ismatullin, I. L. Eremenko and M. A. Kiskin

Russ Chem Bull, 2025, 74, 986
DOI: 10.1007/s11172-025-4593-7

Crystal Structure Determination of 4-[(Di-p-tolyl-amino)-benzylidene]-(5-pyridin-4-yl-[1,3,4]thiadiazol-2-yl)-imine along with Selected Properties of Imine in Neutral and Protonated Form with Camforosulphonic Acid: Theoretical and Experimental Studies

Agnieszka Dylong, Karolina Dysz, Krzysztof A. Bogdanowicz, Wojciech Przybył, Krzysztof A. Konieczny, Ilona Turowska-Tyrk, Andrzej Kaim and Agnieszka Iwan

Materials, 2021, 14, 1952
DOI: 10.3390/ma14081952

Synthesis, structural, spectral, third order nonlinear optical and quantum chemical investigations on hydrogen bonded novel organic molecular adduct 4-(dimethylamino)benzaldehyde 4-nitrophenol for opto-electronic applications

S. Karthick, K. Thirupugalmani, V. Kannan, G. Shanmugam, M. Krishnakumar, G. Vinitha, B. Sridhar and S. Brahadeeswaran

Journal of Molecular Structure, 2019, 1178, 352
DOI: 10.1016/j.molstruc.2018.10.048

Structural elucidation of phenoxybenzaldehyde derivatives from laboratory powder X-ray diffraction: A combined experimental and theoretical quantum mechanical study

Soumen Ghosh, Samiul Islam, Samiran Pramanik and Saikat Kumar Seth

Journal of Molecular Structure, 2022, 1268, 133697
DOI: 10.1016/j.molstruc.2022.133697

Novel sterically demanding Schiff base dyes: An insight from experimental and theoretical calculations

Damir A. Safin, Maria G. Babashkina, Michael Bolte, Aleksandra L. Ptaszek, Mercedes Kukułka and Mariusz P. Mitoraj

Journal of Luminescence, 2021, 238, 118264
DOI: 10.1016/j.jlumin.2021.118264

3-Methoxy- and 3-Ethoxysalicylaldehydes: Structural, DFT, and Optical Studies, and in Silico Prediction of the Antiviral Activity

D. A. Safin

Russ. J. Phys. Chem., 2024, 98, 1029
DOI: 10.1134/S0036024424050108

Salen: Insight into the Crystal Structure, Hirshfeld Surface Analysis, Optical Properties, DFT, and Molecular Docking Studies

Maria G. Babashkina, Elizaveta V. Panova, Larisa E. Alkhimova and Damir A. Safin

Polycyclic Aromatic Compounds, 2023, 43, 5116
DOI: 10.1080/10406638.2022.2097281

Möbius-like metal chelates constructed from CdHal2 (Hal = Cl, Br, I) and benzilbis(pyridin-2-yl)methylidenehydrazone

Farhad Akbari Afkhami, Ghodrat Mahmoudi, Jonathan M. White, Janusz Lipkowski, Irina A. Konyaeva and Damir A. Safin

Inorganica Chimica Acta, 2019, 484, 481
DOI: 10.1016/j.ica.2018.09.082

Dimeric ZnII complex of carboxylate-appended (2-pyridyl)alkylamine ligand and exploration of experimental, theoretical, molecular docking and electronic excitation studies of ligand

Pawanjeet Kaur, Indresh Verma, Ghazala Khanum, Nazia Siddiqui, Saleem Javed and Himanshu Arora

Journal of Molecular Structure, 2023, 1276, 134715
DOI: 10.1016/j.molstruc.2022.134715

Solvent-Induced Formation of Novel Ni(II) Complexes Derived from Bis-Thiosemicarbazone Ligand: An Insight from Experimental and Theoretical Investigations

Ghodrat Mahmoudi, Maria Babashkina, Waldemar Maniukiewicz, Farhad Afkhami, Bharath Nunna, Fedor Zubkov, Aleksandra Ptaszek, Dariusz Szczepanik, Mariusz Mitoraj and Damir Safin

IJMS, 2021, 22, 5337
DOI: 10.3390/ijms22105337

Crystal structure, spectroscopic studies, DFT calculations, and biological activity of 5-bromosalicylaldehyde–based Schiff bases

Abdel Aziz Abu-Yamin, Abdel Aziz Qasem Mohammad Jbarah, Khaled Al Khalyfeh, Suzan Matar, Muawia Alqasaimeh, Tobias Rüffer and Heinrich Lang

Journal of Molecular Structure, 2022, 1262, 132976
DOI: 10.1016/j.molstruc.2022.132976

Triply bridged binuclear lanthanides-Zwitterion complexes: synthesis and characterization of (Gd(III), Nd(III), Sm(III)) complexes

Abdel-Aziz Abu-Yamin, Deeb Taher, Hassan K. Juwhari, Ibrahim A. M. Al-Saraireh and Muawia Alqasaimeh

Journal of Coordination Chemistry, 2022, 75, 781
DOI: 10.1080/00958972.2022.2081078

Quantum Chemical, experimental spectroscopic, Hirshfeld surface and molecular docking studies of the anti-microbial drug Sulfathiazole

Aysha Fatima, Km. Pooja, Sandhya Savita, Meenakshi Singh, Indresh Verma, Nazia Siddiqui and Saleem Javed

Journal of Molecular Structure, 2021, 1245, 131118
DOI: 10.1016/j.molstruc.2021.131118

Naphthalene-based bis-N-salicylidene aniline dyes: Crystal structures, Hirshfeld surface analysis, computational study and molecular docking with the SARS-CoV-2 proteins

Tatyana M. Burkhanova, Maria G. Babashkina, Tugba Taskin-Tok, Artem V. Sharov and Damir A. Safin

J IRAN CHEM SOC, 2022, 19, 1979
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