FT-IR and FT-Raman investigation, quantum chemical analysis and molecular docking studies of 5-(4-Propan-2-yl) benzylidene)-2-[3-(4-chlorophenyl)-5 [4-(propan-2 …
K Venil, A Lakshmi, V Balachandran… - Journal of Molecular …, 2021 - Elsevier
Abstract The FT-IR and FT-Raman spectra of 5-(4-Propan-2-yl) benzylidene)-2-[3-(4-
chlorophenyl)-5 [4-(propan-2-yl) phenyl-4, 5-dihydro-1H-pyrazol-1-yl]-1, 3-thiazol-4 (5H) …
chlorophenyl)-5 [4-(propan-2-yl) phenyl-4, 5-dihydro-1H-pyrazol-1-yl]-1, 3-thiazol-4 (5H) …
FT-IR and FT-Raman investigation, quantum chemical studies, molecular docking study and antimicrobial activity studies on novel bioactive drug of 1-(2, 4 …
Density functional theory (DFT) approach has become one of the most cost-effective means
to investigate the molecular structure and vibrational spectra are finding widespread use in …
to investigate the molecular structure and vibrational spectra are finding widespread use in …
FT-IR and FT-Raman spectroscopic signatures, vibrational assignments, NBO, NLO analysis and molecular docking study of 2-{[5-(adamantan-1-yl)-4-methyl-4H-1, 2 …
Abstract FT-Raman and FT-IR spectra of the title compound 2-{[5-(adamantan-1-yl)-4-methyl-
4H-1, 2, 4-triazol-3-yl] sulfanyl}-N, N-dimethylethanamine were recorded and investigated …
4H-1, 2, 4-triazol-3-yl] sulfanyl}-N, N-dimethylethanamine were recorded and investigated …
Molecular structure, FT-IR, vibrational assignments, HOMO–LUMO analysis and molecular docking study of 1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4, 5-dihydro-1H …
YS Mary, CY Panicker, M Sapnakumari… - … Acta Part A: Molecular …, 2015 - Elsevier
The optimized molecular structure, vibrational frequencies, corresponding vibrational
assignments of 1-[5-(4-bromophenyl)-3-(4-fluorophenyl)-4, 5-dihydro-1H-pyrazol-1-yl] …
assignments of 1-[5-(4-bromophenyl)-3-(4-fluorophenyl)-4, 5-dihydro-1H-pyrazol-1-yl] …
FT-IR, FT-Raman, dispersive Raman, NMR spectroscopic studies and NBO analysis of 2-Bromo-1H-Benzimidazol by density functional method
EB Sas, M Kurt, M Karabacak, A Poiyamozhi… - Journal of Molecular …, 2015 - Elsevier
In this study, geometrical optimization, FT-IR (4000–400 cm− 1), FT-Raman (4000–40 cm−
1), dispersive Raman (4000–40 cm− 1) spectroscopic analysis, electronic structure and 1 H …
1), dispersive Raman (4000–40 cm− 1) spectroscopic analysis, electronic structure and 1 H …
Spectroscopy studies, X-ray diffraction and DFT, HF calculations of 4-allyl-5-(thiophen-2-ylmethyl)-2H-1, 2, 4-triazol-3 (4H)-one
In this work, 4-allyl-5-(thiophen-2-ylmethyl)-2H-1, 2, 4-triazol-3 (4H)-one has been
synthesized and characterized by using FT-IR, 1H NMR, UV–vis spectra and XRD (X-ray …
synthesized and characterized by using FT-IR, 1H NMR, UV–vis spectra and XRD (X-ray …
Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO–LUMO, NBO, MEP analysis and molecular docking study of 2-[(4-chlorobenzyl) …
NZ Alzoman, YS Mary, CY Panicker… - … Acta Part A: Molecular …, 2015 - Elsevier
Abstract Vibrational spectral analysis of 2-[(4-chlorobenzyl) sulfanyl]-4-(2-methylpropyl)-6-
(phenylsulfanyl)-pyrimidine-5-carbonitrile was carried out using FT-IR and FT-Raman …
(phenylsulfanyl)-pyrimidine-5-carbonitrile was carried out using FT-IR and FT-Raman …
Theoretical and spectroscopic (FT-IR, NMR and UV–Vis.) characterizations of 3-p-chlorobenzyl-4-(4-carboxybenzylidenamino)-4, 5-dihydro-1H-1, 2, 4-triazol-5-one …
O Akyıldırım, H Gökce, S Bahçeli, H Yüksek - Journal of Molecular Structure, 2017 - Elsevier
Fourier transform infrared (FT-IR) spectroscopy in the region 400–4000 cm− 1, proton and
carbon-13 NMR chemical shifts and UV–Vis. absorption wavelengths of 3-p-chlorobenzyl-4 …
carbon-13 NMR chemical shifts and UV–Vis. absorption wavelengths of 3-p-chlorobenzyl-4 …
FT-IR, FT-Raman, ab initio and DFT studies, HOMO–LUMO and NBO analysis of 3-amino-5-mercapto-1, 2, 4-triazole
RJ Xavier, E Gobinath - Spectrochimica Acta Part A: Molecular and …, 2012 - Elsevier
The molecular vibrations of 3-amino-5-mercapto-1, 2, 4-triazole (AMT) have been
investigated in polycrystalline sample, at room temperature, by Fourier transform infrared (FT …
investigated in polycrystalline sample, at room temperature, by Fourier transform infrared (FT …
Infrared spectrum, structural and optical properties and molecular docking study of 3-(4-fluorophenyl)-5-phenyl-4, 5-dihydro-1H-pyrazole-1-carbaldehyde
YS Mary, CY Panicker, M Sapnakumari… - … Acta Part A: Molecular …, 2015 - Elsevier
The optimized molecular structure, vibrational frequencies, corresponding vibrational
assignments of 3-(4-fluorophenyl)-5-phenyl-4, 5-dihydro-1H-pyrazole-1-carbaldehyde have …
assignments of 3-(4-fluorophenyl)-5-phenyl-4, 5-dihydro-1H-pyrazole-1-carbaldehyde have …