Investigation of spectroscopic, reactive, transport and docking properties of 1-(3, 4-dichlorophenyl)-3-[3-(trifluoromethyl) phenyl] thiourea (ANF-6): Combined …
The wavenumbers, molecular structure, molecular electrostatic potential, nonlinear optical
properties and natural bond orbital analysis of a thiourea derivative, 1-(3, 4-dichlorophenyl) …
properties and natural bond orbital analysis of a thiourea derivative, 1-(3, 4-dichlorophenyl) …
Structural, vibrational and electronic characterization of 1-benzyl-3-furoyl-1-phenylthiourea: an experimental and theoretical study
MED Lestard, DM Gil, O Estévez-Hernández… - New Journal of …, 2015 - pubs.rsc.org
1-Benzyl-3-furoyl-1-phenylthiourea is a thiourea derivative synthesized and characterized
by means of vibrational spectroscopy (IR and Raman) multinuclear NMR (1H and 13C) and …
by means of vibrational spectroscopy (IR and Raman) multinuclear NMR (1H and 13C) and …
Experimental and theoretical studies of a thiourea derivative: 1-(4-chloro-benzoyl)-3-(2-trifluoromethyl-phenyl) thiourea
A Alizada, H Arslan - Journal of Molecular Structure, 2023 - Elsevier
Abstract The 1-(4-chloro-benzoyl)-3-(2-trifluoromethyl-phenyl) thiourea compound was
synthesized by a two-step reaction and a single crystal of it was obtained by recrystallization …
synthesized by a two-step reaction and a single crystal of it was obtained by recrystallization …
Spectroscopic (FT-IR, FT-Raman), quantum mechanical and docking studies on methyl [(3S)-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl) propyl] amine
TK Kuruvilla, S Muthu, JC Prasana, J George… - Journal of molecular …, 2019 - Elsevier
The present research work explores the structural, vibrational, electronic, non linear optical,
biological and thermodynamic properties of the title compound. The compound has been …
biological and thermodynamic properties of the title compound. The compound has been …
FT-IR, FT-Raman and molecular docking study of ethyl 4-(2-(4-oxo-3-phenethyl-3, 4-dihydroquinazolin-2-ylthio) acetamido) benzoate
Abstract FT-IR and FT-Raman spectra of ethyl 4-(2-(4-oxo-3-phenethyl-3, 4-
dihydroquinazolin-2-ylthio) acetamido) benzoate were recorded, assigned and compared …
dihydroquinazolin-2-ylthio) acetamido) benzoate were recorded, assigned and compared …
DFT and experimental (FT-IR and FT-Raman) investigation of vibrational spectroscopy and molecular docking studies of 2-(4-oxo-3-phenethyl-3, 4-dihydroquinazolin …
A comprehensive structural and vibrational study of 2-(4-oxo-3-phenethyl-3, 4-
dihydroquinazolin-2-ylthio)-N-(3, 4, 5-trimethoxyphenyl) acetamide is reported. FT-IR and FT …
dihydroquinazolin-2-ylthio)-N-(3, 4, 5-trimethoxyphenyl) acetamide is reported. FT-IR and FT …
Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2, 4-bis (2-methoxyphenyl)-1-phenylanthracene-9, 10 …
T Joseph, HT Varghese, CY Panicker… - … Acta Part A: Molecular …, 2014 - Elsevier
Anthraquinone derivatives are most important class of a system that absorb in the visible
region. In this work, the vibrational spectral analysis was carried out using FT-IR and FT …
region. In this work, the vibrational spectral analysis was carried out using FT-IR and FT …
FT-IR, FT-Raman and NMR characterization of 2-isopropyl-5-methylcyclohexyl quinoline-2-carboxylate and investigation of its reactive and optoelectronic properties …
Abstract The FT-IR and FT-Raman spectra of the synthesized compound, 2-isopropyl-5-
methylcyclohexyl quinoline-2-carboxylate is recorded and analyzed. Optimized molecular …
methylcyclohexyl quinoline-2-carboxylate is recorded and analyzed. Optimized molecular …
Molecular structure, electronic, structural, topological analyses with solvents (water, chloroform, acetone and benzene) based on IEFPCM investigation and Hirshfeld …
M Vennila, S Muthu, A Senthil, T Bharanidharan… - Journal of Molecular …, 2023 - Elsevier
In this study, theoretical investigations of the molecule 2-Acetyl Pyridine have been DFT
technique. The geometrical optimization, spectral investigations (FT-IR and FT-R), electronic …
technique. The geometrical optimization, spectral investigations (FT-IR and FT-R), electronic …
Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, 13C, 1H, UV) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 4-[(4 …
S Muthu, JU Maheswari - Spectrochimica Acta Part A: Molecular and …, 2012 - Elsevier
The Fourier transform infrared (FT-IR) and FT-Raman of 4-[(4-aminobenzene) sulfonyl]
aniline have been recorded and analyzed. The equilibrium geometry, harmonic vibrational …
aniline have been recorded and analyzed. The equilibrium geometry, harmonic vibrational …