Vibrational spectral investigations, hybrid computational analysis, Hirshfeld surface and molecular docking studies of 3-hydroxy-4-nitrobenzaldehyde
K Parimala, S Manimegalai - Indian Journal of Pure & Applied …, 2022 - or.niscpr.res.in
As part of this study, the vibrational properties of 3H4NB were examined. Comparing
observed and simulated vibrational spectra allowed for the identification of characteristic …
observed and simulated vibrational spectra allowed for the identification of characteristic …
Probing into the outcome of charge transfer interactions and hyperconjugative effect on the antibacterial molecule 4-dimethylaminopyridine using spectroscopic …
JDD Tarika, CL Shiny, XDD Dexlin, DD Jayanthi… - Journal of Molecular …, 2022 - Elsevier
The prospective compound 4-dimethylaminopyridine was probed using FT-IR, FT-Raman,
UV-Visible spectra and quantum chemical computations. Vibrational assignments pertaining …
UV-Visible spectra and quantum chemical computations. Vibrational assignments pertaining …
Computational, spectroscopic, Hirshfeld surface, electronic state and molecular docking studies on phthalic anhydride
A Fatima, G Khanum, A Sharma, K Garima… - Journal of Molecular …, 2022 - Elsevier
Phthalic anhydride (PA) was studied Spectroscopically by NMR (1 H NMR and 13 C NMR),
FT-IR, UV-Visible and quantum chemically by DFT approach. 3D and 2D surface analysis …
FT-IR, UV-Visible and quantum chemically by DFT approach. 3D and 2D surface analysis …
[HTML][HTML] Molecular structure simulation of (E)-2-(butan-2-ylidene) hydrazinecarbothioamide using the DFT approach, and antioxidant potential assessment of its …
The molecular structure of (E)-2-(butan-2-ylidene) hydrazinecarbothiomide (2-butanone
thiosemicarbazone) was validated by density functional theory (DFT) calculations. The …
thiosemicarbazone) was validated by density functional theory (DFT) calculations. The …
[HTML][HTML] Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide
The title compound was synthesized and structurally characterized. Theoretical IR, NMR
(with the GIAO technique), UV, and nonlinear optical properties (NLO) in four different …
(with the GIAO technique), UV, and nonlinear optical properties (NLO) in four different …
[HTML][HTML] Experimental spectral characterization, Hirshfeld surface analysis, DFT/TD-DFT calculations and docking studies of (2Z, 5Z)-5-(4-nitrobenzylidene)-3-N (2 …
We reported an experimental and theoretical spectroscopic studies of (2Z, 5Z)-5-(4-
nitrobenzylidene)-3-N (2-methoxyphenyl)-2-N'(2-methoxyphenylimino) thiazolidin-4-one (C …
nitrobenzylidene)-3-N (2-methoxyphenyl)-2-N'(2-methoxyphenylimino) thiazolidin-4-one (C …
Solvent potential effects (topological aspects, electron excitation), spectral characterization and biological attributes of NLO active 1-(2, 4-dinitrophenyl)-2-((E)-3 …
JNC Mishma, VB Jothy, A Irfan, B Narayana… - Journal of Molecular …, 2023 - Elsevier
Density functional theory (DFT) method has many applications in relation to biological as
well as NLO behaviour. It emerged as the most economically viable method for studying …
well as NLO behaviour. It emerged as the most economically viable method for studying …
Tailoring of some novel bis-hydrazone metal chelates, spectral based characterization and DFT calculations for pharmaceutical applications and in-silico treatments …
HA Qasem, MR Aouad, HA Al-Abdulkarim… - Journal of Molecular …, 2022 - Elsevier
A series of new bis-hydrazone complexes was obtained from ((N'E, N'''E)-2, 2′-(1, 3-
phenylenebis (oxy)) bis (N'-(4, 5-di-tert-butyl-2-hydroxybenzylidene) acetohydrazide)) ligand …
phenylenebis (oxy)) bis (N'-(4, 5-di-tert-butyl-2-hydroxybenzylidene) acetohydrazide)) ligand …
Synthesis, spectroscopic characterization and crystallographic behavior of ethyl 2-(4-methyl-(2-benzylidenehydrazinyl)) thiazole-4-carboxylate: experimental and …
Abstract The ethyl 2-(4-methyl-(2-benzylidenehydrazinyl)) thiazole-4-carboxylate (1) was
synthesized via reaction of 4-methyl-(1-benzylidenehydrazinyl)-2-carbothioamide with ethyl …
synthesized via reaction of 4-methyl-(1-benzylidenehydrazinyl)-2-carbothioamide with ethyl …
Synthesis, characterization, biological, X-ray diffraction analysis and computational chemistry studies of new 2-acetylpyridine derivative hydrazone and its Zn (II) …
A new aroyl hydrazone ligand ((E)-2-phenyl-N'-(1-(pyridine-2-yl) ethylidene)
acetohydrazide) HL and its metal complex [ZnL 2](1) have been synthesized and …
acetohydrazide) HL and its metal complex [ZnL 2](1) have been synthesized and …