Experimental and computational analysis of 1-(4-chloro-3-nitrophenyl)-3-(3, 4-dichlorophenyl) thiourea
A Bielenica, S Beegum, YS Mary, YS Mary… - Journal of Molecular …, 2020 - Elsevier
This manuscript presents the computational and experimental studies of a new thiourea
derivative 1-(4-chloro-3-nitrophenyl)-3-(3, 4-dichlorophenyl) thiourea (CNDCT). Scaled …
derivative 1-(4-chloro-3-nitrophenyl)-3-(3, 4-dichlorophenyl) thiourea (CNDCT). Scaled …
Molecular packing and properties of poly (benzoxazole-benzimidazole-imide) copolymers
Y Zhuang, X Liu, Y Gu - Polymer Chemistry, 2012 - pubs.rsc.org
Novel random poly (benzoxazole-benzimidazole-imide) copolymers were synthesized via
the poly (amic acid) s from the reaction of 5-amino-2-(4-aminobenzene) benzoxazole (BOA) …
the poly (amic acid) s from the reaction of 5-amino-2-(4-aminobenzene) benzoxazole (BOA) …
Vibrational spectroscopic studies, Fukui functions, HOMO-LUMO, NLO, NBO analysis and molecular docking study of (E)-1-(1, 3-benzodioxol-5-yl)-4, 4-dimethylpent-1 …
RI Al-Wabli, KS Resmi, YS Mary, CY Panicker… - Journal of Molecular …, 2016 - Elsevier
Abstract The FT-IR and FT-Raman spectra of (E)-1-(1, 3-benzodioxol-5-yl)-4, 4-dimethylpent-
1-en-3-one were recorded and analyzed experimentally and theoretically. The observed …
1-en-3-one were recorded and analyzed experimentally and theoretically. The observed …
Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT and MD simulations
YS Mary, YS Mary, A Bielenica, S Armaković… - Journal of Molecular …, 2021 - Springer
Abstract Spectroscopic analysis of 1-(2-fluorophenyl)-3-[3-(trifluoromethyl) phenyl] thiourea
(FPTT) is reported. Experimental and theoretical analyses of FPTT, with molecular dynamics …
(FPTT) is reported. Experimental and theoretical analyses of FPTT, with molecular dynamics …
Vibrational spectroscopic (FT-IR, FT-Raman, 1H NMR and UV) investigations and computational study of 5-nitro-2-(4-nitrobenzyl) benzoxazole
JB Bhagyasree, HT Varghese, CY Panicker… - … Acta Part A: Molecular …, 2013 - Elsevier
The optimized molecular structure, vibrational frequencies, corresponding vibrational
assignments of 5-nitro-2-(4-nitrobenzyl) benzoxazole have been investigated experimentally …
assignments of 5-nitro-2-(4-nitrobenzyl) benzoxazole have been investigated experimentally …
FT-IR, NBO, HOMO–LUMO, MEP analysis and molecular docking study of 1-[3-(4-Fluorophenyl)-5-phenyl-4, 5-dihydro-1H-pyrazol-1-yl] ethanone
YS Mary, CY Panicker, M Sapnakumari… - … Acta Part A: Molecular …, 2015 - Elsevier
The optimized molecular structure, vibrational frequencies, corresponding vibrational
assignments of 1-[3-(4-fluorophenyl)-5-phenyl-4, 5-dihydro-1H-pyrazol-1-yl] ethanone have …
assignments of 1-[3-(4-fluorophenyl)-5-phenyl-4, 5-dihydro-1H-pyrazol-1-yl] ethanone have …
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, SERS and computational study of 5-ethylsulphonyl-2-(o-chlorobenzyl) benzoxazole
FT-IR, FT-Raman and surface-enhanced Raman scattering spectra of 5-ethylsulphonyl-2-(o-
chlorobenzyl) benzoxazole were recorded and analyzed. The vibrational wavenumbers …
chlorobenzyl) benzoxazole were recorded and analyzed. The vibrational wavenumbers …
The spectroscopic (FTIR, FT-IR gas phase and FT-Raman), first order hyperpolarizabilities, NMR analysis of 2, 4-dichloroaniline by ab initio HF and density functional …
N Sundaraganesan, J Karpagam, S Sebastian… - … Acta Part A: Molecular …, 2009 - Elsevier
In this work, the experimental and theoretical study on molecular structure and vibrational
spectra of 2, 4-dichloroaniline (2, 4-DCA) were studied. The Fourier transform infrared (gas …
spectra of 2, 4-dichloroaniline (2, 4-DCA) were studied. The Fourier transform infrared (gas …
Synthesis, spectroscopic investigations, DFT studies, molecular docking and antimicrobial potential of certain new indole-isatin molecular hybrids: Experimental and …
MS Almutairi, AS Zakaria, PP Ignasius… - Journal of Molecular …, 2018 - Elsevier
Indole-isatin molecular hybrids 5a-i have been synthesized and characterized by different
spectroscopic methods to be evaluated as new antimicrobial agents against a panel of Gram …
spectroscopic methods to be evaluated as new antimicrobial agents against a panel of Gram …