Konu "B3LYP" için listeleme
Toplam kayıt 7, listelenen: 1-7
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An experimental and theoretical study of molecular structure and vibrational spectra of 3-and 4-pyridineboronic acid molecules by density functional theory calculations
(PERGAMON-ELSEVIER SCIENCE LTD, 2008)The experimental and theoretical vibrational spectra of 3- and 4-pyridineboronic acids (abbreviated as p3 and p4) were studied. The Fourier transform Raman and Fourier transform infrared spectra of p3 and p4 molecules were ... -
An investigations on the molecular structure, FT-IR, FT-Raman and NMR spectra of 1-(p-tolylsulfonyl) pyrrole by theoretical and experimental approach
(PERGAMON-ELSEVIER SCIENCE LTD, 2015)Fourier-Transform-Infrared, Fourier-Transform-Raman and Nuclear Magnetic Rezonans spectra of 1-(p-tolylsulfonyl) pyrrole molecule have been recorded. In the powder form, vibrational spectra of 1-(p-tolylsulfonyl) pyrrol ... -
Molecular structure, vibrational spectroscopic studies and NBO analysis of the 3,5-dichlorophenylboronic acid molecule by the density functional method
(WILEY, 2010)In this study, the Fourier-transform infrared (FT-IR) and FT-Raman spectra of 3,5-dichlorophenylboronicacid (3,5-dcpba) were recorded in the solid phase. The structural and spectroscopic analysis of the 3,5-dichlorophenylboronic ... -
Novel 2-amino-1,3,4-thiadiazoles and their acyl derivatives: Synthesis, structural characterization, molecular docking studies and comparison of experimental and computational results
(ELSEVIER SCIENCE BV, 2016)This study aims to synthesize and characterize compounds containing 2-amino-1,3,4-thiadiazole and compare experimental results to theoretical results. For this purpose, firstly mono, di and tetra 2-amino-1,3,4-thiadiazole ... -
Novel aldehyde and thiosemicarbazone derivatives: Synthesis, spectroscopic characterization, structural studies and molecular docking studies
(ELSEVIER SCIENCE BV, 2016)In this study our purpose is that, synthesis and characterization of compounds containing the aldehyde and thiosemicarbazone groups and comparison of the theoretical results with the experimental results. The structures ... -
Synthesis, characterization, computational studies, antimicrobial activities and carbonic anhydrase inhibitor effects of 2-hydroxy acetophenone-N-methyl p-toluenesulfonylhydrazone and its Co(II), Pd(II), Pt(II) complexes
(ELSEVIER, 2017)2-Hydroxyacetophenone-N-methyl p-toluenesulfonylhydrazone (afptsmh) derived from p-toluenesulfonicacid-1-methylhydrazide (ptsmh) and its Co(II), Pd(II), Pt(II) complexes were synthesized for the first time. Synthesized ... -
Vibrational spectral and quantum chemical investigations of tert-butyl-hydroquinone
(ELSEVIER, 2012)The Fourier transform infrared (FT-IR) and micro-Raman spectra of tert-butyl-hydroquinone were recorded in the region 4000-400 cm(-1) and 4000-50 cm(-1), respectively. Conformational space was scanned with molecular mechanic ...
