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Synthesis and evaluation of antimycobacterial activity and molecular docking of 4-(benzyloxy)benzaldehyde-3,5-dinitrobenzohydrazone: A combined experimental and theoretical approaches

Journal of molecular structure, 2023-12, Vol.1293, p.136135, Article 136135

2023

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Design and synthesis of a potential candidate molecule designated as Diosgenin-Aceclofenac ester as an anticancer agent on SiHa cell line, it's spectroscopic, DFT and molecular docking studies

Journal of molecular structure, 2024-04, Vol.1302, p.137460, Article 137460

2024

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Investigation on growth, structural, characterization and DFT computing of imidazolium 3-nitrobenzoate (I3NB) single crystal – Towards third order nonlinear optical applications

Journal of molecular structure, 2019-11, Vol.1196, p.720-733

2019

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Molecular property analysis of the interacting state of L-Threonine and Metformin: An experimental and computational approach

Journal of molecular structure, 2020-12, Vol.1221, p.128819, Article 128819

2020

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Synthesis, spectral, structural and antimicrobial activities of Ethyl-4-｛[-(1-(2-(4-nitrobenzoyl)hydrazono)ethyl]｝-3,5-dimethyl-1H-pyrrole-2-carboxylate

Journal of molecular structure, 2022-05, Vol.1255, p.132405, Article 132405

2022

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Synthesis, molecular structure, spectral analysis and cytotoxic activity of two new aroylhydrazones

Journal of molecular structure, 2017-05, Vol.1135, p.82-97

2017

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Multi-properties of a new azo-Schiff base and its binuclear copper(II) chelate: Preparation, spectral characterization, electrochemical, potentiometric and modeling studies

Journal of molecular structure, 2017-12, Vol.1149, p.520-529

2017

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Novel synthetic ester of Brassicasterol, DFT investigation including NBO, NLO response, reactivity descriptor and its intramolecular interactions analyzed by AIM theory

Journal of molecular structure, 2015-03, Vol.1083, p.72-81

2015

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DFT calculations on molecular structure, spectral analysis, multiple interactions, reactivity, NLO property and molecular docking study of flavanol-2,4-dinitrophenylhydrazone

Journal of molecular structure, 2017-02, Vol.1129, p.128-141

2017

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Molecular structure, spectral investigation (1H NMR, 13C NMR, UV–Visible, FT-IR, FT-Raman), NBO, intramolecular hydrogen bonding, chemical reactivity and first hyperpolarizability analysis of formononetin [7-hydroxy-3(4-methoxyphenyl)chromone]: A quantum chemical study

Journal of molecular structure, 2015-03, Vol.1084, p.55-73

2015

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Synthesis, crystal structure, conformational analysis, nonlinear optical property and computational study of novel pregnane derivatives

Journal of molecular structure, 2015-09, Vol.1095, p.125-134

2015

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Synthesis, conformational, spectroscopic and chemical reactivity analysis of 2-cyano-3-(1H-pyrrol-2-yl)acrylohydrazide using experimental and quantum chemical approaches

Journal of molecular structure, 2015-02, Vol.1082, p.118-130

2015

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Experimental and theoretical study of 4-formyl pyrrole derived aroylhydrazones

Journal of molecular structure, 2015-03, Vol.1084, p.326-339

2015

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Spectral analysis, structural elucidation, and evaluation of both nonlinear optical properties and chemical reactivity of a newly synthesized ethyl-3,5-dimethyl-4-[(toluenesulfonyl)-hydrazonomethyl]-1H-pyrrole-2-carboxylate through experimental studies and quantum chemical calculations

Journal of molecular structure, 2013-12, Vol.1054-1055, p.65-75

2013

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Investigation of spectroscopic, structural and non-linear optical properties of ethyl 3,5-dimethyl-4-[(benzenesulfonyl)-hydrazonoethyl]-1H-pyrrol-2-carboxylate

Journal of molecular structure, 2013-12, Vol.1054-1055, p.123-133

2013

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Synthesis, spectral and chemical reactivity analysis of 2,4-dinitrophenyl hydrazone having pyrrole moiety

Journal of molecular structure, 2015-10, Vol.1097, p.214-225

2015

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Expedient synthesis of novel pregnane-NSAIDs prodrugs, XRD, stereochemistry of their C-20 derivatives by circular dichroism, conformational analysis, their DFT and TD-DFT studies

Journal of molecular structure, 2016-02, Vol.1105, p.423-433

2016

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Synthesis, crystal structure, spectroscopic analysis and computational study of (Z)-1-(2,4-dinitrophenyl)-2-((E)-3-(4-methoxyphenyl)-1-(thiophen-2-yl) allylidene) hydrazine by DFT and AIM approach

Journal of molecular structure, 2015-06, Vol.1089, p.191-205

2015

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Intermolecular interaction study of Favipiravir -Uracil biomolecular complex using vibrational spectroscopic techniques and computational methods

Journal of molecular structure, 2024-06, Vol.1305, p.137709, Article 137709

2024

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Quantum chemical studies of structural, vibrational, NBO and hyperpolarizability of ondansetron hydrochloride

Journal of molecular structure, 2014-01, Vol.1058, p.31-40

2014

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Studies on molecular weaker interactions, spectroscopic analysis and chemical reactivity of synthesized ethyl 3,5-dimethyl-4-[3-(2-nitro-phenyl)-acryloyl]-1H-pyrrole-2-carboxylate through experimental and quantum chemical approaches

Journal of molecular structure, 2013-04, Vol.1037, p.338-351

2013

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Experimental and DFT study on a newly synthesized ethyl 2-cyano-3-[5-(phenyl-hydrazonomethyl)-1H-pyrrol-2-yl]-acrylate

Journal of molecular structure, 2015-02, Vol.1081, p.293-303

2015

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Studies on molecular structure, spectral analysis, chemical reactivity and first hyperpolarizability of a newly synthesized 1,9-bis[(4-isonicotinoyl)-hydrazonomethyl]-5-phenyl-dipyrromethane using experimental and theoretical approaches

Journal of molecular structure, 2013-11, Vol.1052, p.67-75

2013

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A combined experimental and quantum chemical studies on molecular structure, spectral properties, intra and intermolecular interactions and first hyperpolarizability of 4-(benzyloxy)benzaldehyde thiosemicarbazone and its dimer

Journal of molecular structure, 2013-02, Vol.1034, p.374-385

2013

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Molecular structure, hydrogen-bonding, chemical reactivity and first hyperpolarizability analysis of a new synthesized 1,9-bis(2-cyano-2-ethoxycarbonylvinyl)-5-(2-nitrophenyl)-dipyrromethane: Experimental and theoretical (DFT and QTAIM) approach

Journal of molecular structure, 2013-11, Vol.1052, p.165-176

2013

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Synthesis and evaluation of antimycobacterial activity and molecular docking of 4-(benzyloxy)benzaldehyde-3,5-dinitrobenzohydrazone: A combined experimental and theoretical approaches

Design and synthesis of a potential candidate molecule designated as Diosgenin-Aceclofenac ester as an anticancer agent on SiHa cell line, it's spectroscopic, DFT and molecular docking studies

Investigation on growth, structural, characterization and DFT computing of imidazolium 3-nitrobenzoate (I3NB) single crystal – Towards third order nonlinear optical applications

Molecular property analysis of the interacting state of L-Threonine and Metformin: An experimental and computational approach

Synthesis, spectral, structural and antimicrobial activities of Ethyl-4-｛[-(1-(2-(4-nitrobenzoyl)hydrazono)ethyl]｝-3,5-dimethyl-1H-pyrrole-2-carboxylate

Synthesis, molecular structure, spectral analysis and cytotoxic activity of two new aroylhydrazones

Multi-properties of a new azo-Schiff base and its binuclear copper(II) chelate: Preparation, spectral characterization, electrochemical, potentiometric and modeling studies

Novel synthetic ester of Brassicasterol, DFT investigation including NBO, NLO response, reactivity descriptor and its intramolecular interactions analyzed by AIM theory

DFT calculations on molecular structure, spectral analysis, multiple interactions, reactivity, NLO property and molecular docking study of flavanol-2,4-dinitrophenylhydrazone

Molecular structure, spectral investigation (1H NMR, 13C NMR, UV–Visible, FT-IR, FT-Raman), NBO, intramolecular hydrogen bonding, chemical reactivity and first hyperpolarizability analysis of formononetin [7-hydroxy-3(4-methoxyphenyl)chromone]: A quantum chemical study

Synthesis, crystal structure, conformational analysis, nonlinear optical property and computational study of novel pregnane derivatives

Synthesis, conformational, spectroscopic and chemical reactivity analysis of 2-cyano-3-(1H-pyrrol-2-yl)acrylohydrazide using experimental and quantum chemical approaches

Experimental and theoretical study of 4-formyl pyrrole derived aroylhydrazones

Spectral analysis, structural elucidation, and evaluation of both nonlinear optical properties and chemical reactivity of a newly synthesized ethyl-3,5-dimethyl-4-[(toluenesulfonyl)-hydrazonomethyl]-1H-pyrrole-2-carboxylate through experimental studies and quantum chemical calculations

Investigation of spectroscopic, structural and non-linear optical properties of ethyl 3,5-dimethyl-4-[(benzenesulfonyl)-hydrazonoethyl]-1H-pyrrol-2-carboxylate

Synthesis, spectral and chemical reactivity analysis of 2,4-dinitrophenyl hydrazone having pyrrole moiety

Expedient synthesis of novel pregnane-NSAIDs prodrugs, XRD, stereochemistry of their C-20 derivatives by circular dichroism, conformational analysis, their DFT and TD-DFT studies

Synthesis, crystal structure, spectroscopic analysis and computational study of (Z)-1-(2,4-dinitrophenyl)-2-((E)-3-(4-methoxyphenyl)-1-(thiophen-2-yl) allylidene) hydrazine by DFT and AIM approach

Intermolecular interaction study of Favipiravir -Uracil biomolecular complex using vibrational spectroscopic techniques and computational methods

Quantum chemical studies of structural, vibrational, NBO and hyperpolarizability of ondansetron hydrochloride

Studies on molecular weaker interactions, spectroscopic analysis and chemical reactivity of synthesized ethyl 3,5-dimethyl-4-[3-(2-nitro-phenyl)-acryloyl]-1H-pyrrole-2-carboxylate through experimental and quantum chemical approaches

Experimental and DFT study on a newly synthesized ethyl 2-cyano-3-[5-(phenyl-hydrazonomethyl)-1H-pyrrol-2-yl]-acrylate

Studies on molecular structure, spectral analysis, chemical reactivity and first hyperpolarizability of a newly synthesized 1,9-bis[(4-isonicotinoyl)-hydrazonomethyl]-5-phenyl-dipyrromethane using experimental and theoretical approaches

A combined experimental and quantum chemical studies on molecular structure, spectral properties, intra and intermolecular interactions and first hyperpolarizability of 4-(benzyloxy)benzaldehyde thiosemicarbazone and its dimer

Molecular structure, hydrogen-bonding, chemical reactivity and first hyperpolarizability analysis of a new synthesized 1,9-bis(2-cyano-2-ethoxycarbonylvinyl)-5-(2-nitrophenyl)-dipyrromethane: Experimental and theoretical (DFT and QTAIM) approach

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