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] …
Novel quinoxaline derivatives of 2, 3-diphenylquinoxaline-6-carbaldehyde and 4, 4′-(6-methylquinoxaline-2, 3-diyl) bis (N, N-diphenylaniline): Synthesis, structural …
JI Ahamed, GR Ramkumaar, P Kamalarajan… - Journal of Molecular …, 2022 - Elsevier
Abstract The quinoxaline derivatives of 2, 3-diphenylquinoxaline-6-carbaldehyde (DPQC)
and 4, 4′-(6-methylquinoxaline-2, 3-diyl) bis (N, N-diphenylaniline)(MDBD) were …
and 4, 4′-(6-methylquinoxaline-2, 3-diyl) bis (N, N-diphenylaniline)(MDBD) were …
Experimental and DFT Studies on Poly[di-μ3-acesulfamato-O,O:O′;O′:O,O-di-μ-acesulfamato-O,O; N-di-μ-aqua-dicalcium(II)] Complex
The crystal structure of the title compound, C 32 H 40 Ca 4 N 8 O 36 S 8, was determined at
296 K. The parameters that belong to this structure are a= 12.9812 (9) Å, b= 7.0377 (3) Å, c …
296 K. The parameters that belong to this structure are a= 12.9812 (9) Å, b= 7.0377 (3) Å, c …
Spectroscopic and theoretical characterization of 2-(4-methoxyphenyl)-4, 5-dimethyl-1H-imidazole 3-oxide
KB Benzon, HT Varghese, CY Panicker… - … Acta Part A: Molecular …, 2015 - Elsevier
The optimized molecular structure, vibrational frequencies, corresponding vibrational
assignments of 2-(4-methoxyphenyl)-4, 5-dimethyl-1H-imidazole 3-oxide have been …
assignments of 2-(4-methoxyphenyl)-4, 5-dimethyl-1H-imidazole 3-oxide have been …
Synthesis, characterization, crystal structure, DFT, HSA, ADMET prediction and antibacterial activity of thiohydantoin analogues
AEMA Allah, W Guerrab, M Maatallah, JT Mague… - Journal of Molecular …, 2024 - Elsevier
In this research, we explore the synthesis and pharmacological evaluation of novel
heterocyclic molecules, drawing inspiration from certain drugs, specifically thiophenytoin. A …
heterocyclic molecules, drawing inspiration from certain drugs, specifically thiophenytoin. A …
FT-IR, FT-Raman, molecular structure, first order hyperpolarizability, HOMO and LUMO analysis, MEP and NBO analysis of 3-(adamantan-1-yl)-4-(prop-2-en-1-yl)-1H …
SHR Sebastian Sr, MI Attia, MS Almutairi… - … Acta Part A: Molecular …, 2014 - Elsevier
The optimized molecular structure, vibrational frequencies, corresponding vibrational
assignments of 3-(adamantan-1-yl)-4-(prop-2-en-1-yl)-1H-1, 2, 4-triazole-5 (4H)-thione have …
assignments of 3-(adamantan-1-yl)-4-(prop-2-en-1-yl)-1H-1, 2, 4-triazole-5 (4H)-thione have …
FT-IR, HOMO–LUMO, NBO, MEP analysis and molecular docking study of 3-Methyl-4-{(E)-[4-(methylsulfanyl)-benzylidene] amino} 1H-1, 2, 4-triazole-5 (4H)-thione
CY Panicker, HT Varghese, PS Manjula… - … Acta Part A: Molecular …, 2015 - Elsevier
FT-IR spectrum of 3-Methyl-4-{(E)-[4-(methylsulfanyl)-benzylidene] amino} 1H-1, 2, 4-triazole-
5 (4H)-thione was recorded and analysed. The vibrational wavenumbers were computed …
5 (4H)-thione was recorded and analysed. The vibrational wavenumbers were computed …
Molecular structure, spectroscopic and quantum chemical studies on 2′-chloro-4-dimethlamino azobenzene
H Tanak, M Toy - Journal of Molecular Structure, 2014 - Elsevier
The molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) 1 H
chemical shift values of 2′-chloro-4-dimethlamino azobenzene in the ground state have …
chemical shift values of 2′-chloro-4-dimethlamino azobenzene in the ground state have …
Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO–LUMO analysis and molecular docking study of 2-(Adamantan-1-yl)-5-(4 …
Abstract FT-IR and FT-Raman spectra of 2-(Adamantan-1-yl)-5-(4-nitrophenyl)-1, 3, 4-
oxadiazole were recorded and analyzed. The vibrational wavenumbers were computed …
oxadiazole were recorded and analyzed. The vibrational wavenumbers were computed …
Synthesis, spectral characterizations, vibrational spectroscopy, DFT-computations, antibacterial, antioxidant, and molecular docking studies of the novel (Z)-2-(5-((10 …
The Synthesized novel compound of (Z)-2-(5-((10-hexyl-10H-phenothiazin-3-yl) methylene)-
4-oxo-2-thioxothiazolidin-3-yl) acetic acid (PTZTZ) was charecterized by nuclear magnetic …
4-oxo-2-thioxothiazolidin-3-yl) acetic acid (PTZTZ) was charecterized by nuclear magnetic …