UB Paderborn / Katalog / Suche / in CDI

Theoretical and experimental electrostatic potential around the m-nitrophenol molecule

Molecules (Basel, Switzerland), 2015-03, Vol.20 (3), p.4042-4054

2015

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Conformation and vibrational spectroscopic analysis of 2,6-bis(4-fluorophenyl)-3,3-dimethylpiperidin-4-one (BFDP) by DFT method: A potent anti-Parkinson’s, anti-lung cancer, and anti-human infectious agent

Heliyon, 2023-11, Vol.9 (11), p.e21315-e21315, Article e21315

2023

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Charge Density Study, DFT Calculations, Hirshfield Surface Analysis and Molecular Docking of (Z)-3-N-(Ethyl)-2-N '-(3-methoxyphenyl imino) thiazolidine-4-one

Russian Journal of Physical Chemistry A, 2023-08, Vol.97 (8), p.1731-1745

2023

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Synthesis, X-Ray Structure Determination and Related Physical Properties of Thiazolidinone Derivative by DFT Quantum Chemical Method

Acta chimica Slovenica, 2019-06, Vol.66 (2), p.490-500

2019

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Experimental spectral characterization, Hirshfeld surface analysis, DFT/TD-DFT calculations and docking studies of (2Z,5Z)-5-(4-nitrobenzylidene)-3-N(2-methoxyphenyl)-2-N’(2-methoxyphenylimino) thiazolidin-4-one

Heliyon, 2020-12, Vol.6 (12), p.e05754, Article e05754

2020

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DFT-Computational Modeling and TiberCAD Frameworks for Photovoltaic Performance Investigation of Copper-Based 2D Hybrid Perovskite Solar Absorbers

ACS omega, 2024-07, Vol.9 (27), p.29263-29273

2024

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Synthesis and structural determination of novel 5-arylidene-3-N(2-alkyloxyaryl)-2-thioxothiazolidin-4-ones

Molecules (Basel, Switzerland), 2012-03, Vol.17 (3), p.3501-3509

2012

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Crystal Structure, Hirshfeld Surface Analysis and Computational Studies of Thiazolidin-4-one derivative: (Z)-5-(4-Chlorobenzylidene)-3-(2-ethoxyphenyl)-2-thioxothiazolidin-4-one

Acta chimica Slovenica, 2016-01, Vol.63 (3), p.619-626

2016

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Crystal and molecular structure of (2 Z ,5 Z )-3-(2-methoxyphenyl)-2-[(2-methoxyphenyl)imino]-5-(4-nitrobenzylidene)thiazolidin-4-one

Acta crystallographica. Section E, Crystallographic communications, 2017-04, Vol.73 (4), p.511-514

2017

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Crystal structure and Hirshfeld surface analysis of ethyl 2-{[4-ethyl-5-(quinolin-8-yloxymeth-yl)-4 H -1,2,4-triazol-3-yl]sulfan-yl}acetate

Acta crystallographica. Section E, Crystallographic communications, 2017-02, Vol.73 (Pt 2), p.173-176

2017

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Synthesis, crystal structure, vibrational spectral investigation, intermolecular interactions, chemical reactivity, NLO properties and molecular docking analysis on (E)-N-(4-nitrobenzylidene)-3-chlorobenzenamine: A combined experimental and theoretical study

Journal of molecular structure, 2021-09, Vol.1240, p.130589, Article 130589

2021

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Crystal structure of (2 Z ,5 Z )-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)imino]-5-[( E )-3-(2-nitrophenyl)allylidene]-1,3-thiazolidin-4-one

Acta crystallographica. Section E, Crystallographic communications, 2016-02, Vol.72 (2), p.155-157

2016

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On the molecular structure, vibrational spectra, HOMO-LUMO, molecular electrostatic potential, UV–Vis, first order hyperpolarizability, and thermodynamic investigations of 3-(4-chlorophenyl)-1-(1yridine-3-yl) prop-2-en-1-one by quantum chemistry calculations

Journal of molecular structure, 2018-03, Vol.1155, p.484-495

2018

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Microwave assisted synthesis, vibrational spectra, Hirshfeld surface and interaction energy, DFT, topology, in silico ADMET and molecular docking studies of 1,2-bis(4-methoxybenzylidene)hydrazine

Journal of molecular structure, 2023-04, Vol.1278, p.134946, Article 134946

2023

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Synthesis, vibrational spectra, Hirshfeld surface analysis, DFT calculations, and in silico ADMET study of 3-(2-chloroethyl)-2,6-bis(4-fluorophenyl)piperidin-4-one: A potent anti-Alzheimer agent

Journal of molecular structure, 2022-12, Vol.1269, p.133845, Article 133845

2022

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Synthesis, structural analysis, and molecular docking of a novel 1,3,4-thiadiazole derivative: An experimental and molecular modeling studies

Journal of molecular structure, 2025-01, Vol.1319, p.139308, Article 139308

2025

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Experimental and theoretical spectroscopic characterization, Hirshfield surface analysis, TD-DFT calculation, and nonlinear optical properties of (E)-1-[(2,4,6tribromophenyl)diazenyl]-naphthalen-2-ol azo dye

Journal of molecular structure, 2022-08, Vol.1261, p.132887, Article 132887

2022

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Spectral investigation, TD-DFT study, Hirshfeld surface analysis, NCI-RDG, HOMO-LUMO, chemical reactivity and NLO properties of 1-(4-fluorobenzyl)-5-bromolindolin-2,3‑dione

Journal of molecular structure, 2023-08, Vol.1285, p.135492, Article 135492

2023

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Synthesis, structural determination, molecular docking and biological activity of 1-(4-fluorobenzyl)-5-bromolindolin-2,3-dione

Journal of molecular structure, 2022-10, Vol.1265, p.133342, Article 133342

2022

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DFT studies of disubstituted diphenyldithiophosphates of nickel(II): Structural and some spectral parameters

Journal of molecular structure, 2019-06, Vol.1185, p.212-218

2019

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Insight into (Z)-ethyl-2-(2-((E)-2,4-dinitro benzylidene amino)-4-oxo-3-phenylthiazolidin-5-ylidene) acetate in-silico anti-SARS-CoV-2 performance: Synthesis, structural-spectral characterizations and DFT computations

Journal of molecular structure, 2024-01, Vol.1295, p.136696, Article 136696

2024

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Synthesis, crystal structure, Hirshfeld surface, energy framework, NCI-RDG, theoretical calculations and molecular docking of (Z)4,4′-bis[-3-N-ethyl-2-N'-(phenylimino) thiazolidin-4-one] methane

Journal of molecular structure, 2023-04, Vol.1277, p.134781, Article 134781

2023

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Synthesis, PXRD structural determination, Hirshfeld surface analysis and DFT/TD-DFT investigation of 3N-ethyl-2N’-(2-ethylphenylimino) thiazolidin-4-one

Journal of molecular structure, 2019-08, Vol.1189, p.8-20

2019

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Synthesis, SC-XRD structure, spectroscopy, intermolecular interactions, DFT/TD-DFT investigation, and (static, dynamic) NLO properties of (2E,5Z)-3-(4-fluorophenyl)-2-(4-fluorophenylimino)-5-((E)-3-(2-nitrophenyl) allyliden) thiazolidin-4-one

Journal of molecular structure, 2024-02, Vol.1298, p.136967, Article 136967

2024

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Synthesis, crystal structure, Hirshfeld surface analysis, spectral characterization, reduced density gradient and nonlinear optical investigation on (E)-N'-(4-nitrobenzylidene)-2-(quinolin-8-yloxy) acetohydrazide monohydrate: A combined experimental and DFT approach

Journal of molecular structure, 2020-12, Vol.1222, p.128952, Article 128952

2020

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Theoretical and experimental electrostatic potential around the m-nitrophenol molecule

Conformation and vibrational spectroscopic analysis of 2,6-bis(4-fluorophenyl)-3,3-dimethylpiperidin-4-one (BFDP) by DFT method: A potent anti-Parkinson’s, anti-lung cancer, and anti-human infectious agent

Charge Density Study, DFT Calculations, Hirshfield Surface Analysis and Molecular Docking of (Z)-3-N-(Ethyl)-2-N '-(3-methoxyphenyl imino) thiazolidine-4-one

Synthesis, X-Ray Structure Determination and Related Physical Properties of Thiazolidinone Derivative by DFT Quantum Chemical Method

Experimental spectral characterization, Hirshfeld surface analysis, DFT/TD-DFT calculations and docking studies of (2Z,5Z)-5-(4-nitrobenzylidene)-3-N(2-methoxyphenyl)-2-N’(2-methoxyphenylimino) thiazolidin-4-one

DFT-Computational Modeling and TiberCAD Frameworks for Photovoltaic Performance Investigation of Copper-Based 2D Hybrid Perovskite Solar Absorbers

Synthesis and structural determination of novel 5-arylidene-3-N(2-alkyloxyaryl)-2-thioxothiazolidin-4-ones

Crystal Structure, Hirshfeld Surface Analysis and Computational Studies of Thiazolidin-4-one derivative: (Z)-5-(4-Chlorobenzylidene)-3-(2-ethoxyphenyl)-2-thioxothiazolidin-4-one

Crystal and molecular structure of (2 Z ,5 Z )-3-(2-methoxyphenyl)-2-[(2-methoxyphenyl)imino]-5-(4-nitrobenzylidene)thiazolidin-4-one

Crystal structure and Hirshfeld surface analysis of ethyl 2-{[4-ethyl-5-(quinolin-8-yloxymeth-yl)-4 H -1,2,4-triazol-3-yl]sulfan-yl}acetate

Synthesis, crystal structure, vibrational spectral investigation, intermolecular interactions, chemical reactivity, NLO properties and molecular docking analysis on (E)-N-(4-nitrobenzylidene)-3-chlorobenzenamine: A combined experimental and theoretical study

Crystal structure of (2 Z ,5 Z )-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)imino]-5-[( E )-3-(2-nitrophenyl)allylidene]-1,3-thiazolidin-4-one

On the molecular structure, vibrational spectra, HOMO-LUMO, molecular electrostatic potential, UV–Vis, first order hyperpolarizability, and thermodynamic investigations of 3-(4-chlorophenyl)-1-(1yridine-3-yl) prop-2-en-1-one by quantum chemistry calculations

Microwave assisted synthesis, vibrational spectra, Hirshfeld surface and interaction energy, DFT, topology, in silico ADMET and molecular docking studies of 1,2-bis(4-methoxybenzylidene)hydrazine

Synthesis, vibrational spectra, Hirshfeld surface analysis, DFT calculations, and in silico ADMET study of 3-(2-chloroethyl)-2,6-bis(4-fluorophenyl)piperidin-4-one: A potent anti-Alzheimer agent

Synthesis, structural analysis, and molecular docking of a novel 1,3,4-thiadiazole derivative: An experimental and molecular modeling studies

Experimental and theoretical spectroscopic characterization, Hirshfield surface analysis, TD-DFT calculation, and nonlinear optical properties of (E)-1-[(2,4,6tribromophenyl)diazenyl]-naphthalen-2-ol azo dye

Spectral investigation, TD-DFT study, Hirshfeld surface analysis, NCI-RDG, HOMO-LUMO, chemical reactivity and NLO properties of 1-(4-fluorobenzyl)-5-bromolindolin-2,3‑dione

Synthesis, structural determination, molecular docking and biological activity of 1-(4-fluorobenzyl)-5-bromolindolin-2,3-dione

DFT studies of disubstituted diphenyldithiophosphates of nickel(II): Structural and some spectral parameters

Insight into (Z)-ethyl-2-(2-((E)-2,4-dinitro benzylidene amino)-4-oxo-3-phenylthiazolidin-5-ylidene) acetate in-silico anti-SARS-CoV-2 performance: Synthesis, structural-spectral characterizations and DFT computations

Synthesis, crystal structure, Hirshfeld surface, energy framework, NCI-RDG, theoretical calculations and molecular docking of (Z)4,4′-bis[-3-N-ethyl-2-N'-(phenylimino) thiazolidin-4-one] methane

Synthesis, PXRD structural determination, Hirshfeld surface analysis and DFT/TD-DFT investigation of 3N-ethyl-2N’-(2-ethylphenylimino) thiazolidin-4-one

Synthesis, SC-XRD structure, spectroscopy, intermolecular interactions, DFT/TD-DFT investigation, and (static, dynamic) NLO properties of (2E,5Z)-3-(4-fluorophenyl)-2-(4-fluorophenylimino)-5-((E)-3-(2-nitrophenyl) allyliden) thiazolidin-4-one

Synthesis, crystal structure, Hirshfeld surface analysis, spectral characterization, reduced density gradient and nonlinear optical investigation on (E)-N'-(4-nitrobenzylidene)-2-(quinolin-8-yloxy) acetohydrazide monohydrate: A combined experimental and DFT approach

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