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Spectroscopic studies on 9H-carbazole-9-(4-phenyl) boronic acid pinacol ester by DFT method
(ELSEVIER SCIENCE BV, 2016)
9H-Carbazole-9-(4-phenyl) boronic acid pinacol ester (9-CPBAPE) molecule was investigated by FT-IR, Raman, UV vis, H-1 and C-13 NMR spectra. FT-IR, FT-Raman and dispersive Raman spectra were recorded in the solid phase. ...
Synthesis and spectroscopic characterization on 4-(2,5-di-2-thienyl-1H-pyrrol-1-yl) benzoic acid: A DFT approach
(PERGAMON-ELSEVIER SCIENCE LTD, 2016)
A complete structural and vibrational analysis of the 4-(2,5-di-2-thienyl-1H-pyrrol-1-yl) benzoic acid (TPBA), was carried out by ab initio calculations, at the density functional theory (DFT) method. Molecular geometry, ...
FT-IR, FT-Raman, NMR and UV-Vis spectra and DFT calculations of 5-bromo-2-ethoxyphenylboronic acid (monomer and dimer structures)
(PERGAMON-ELSEVIER SCIENCE LTD, 2015)
In this study, the Fourier Transform Infrared (FT-IR) and Fourier Transform Raman (FT-Raman) spectra of 5-bromo-2-ethoxyphenylboronic acid (5Br2EPBA) are recorded in the solid phase in the region 4000400 cm(-1) and 3500-10 ...
FT-IR, FT-Raman, NMR and UV-vis spectra, vibrational assignments and DFT calculations of 4-butyl benzoic acid
(PERGAMON-ELSEVIER SCIENCE LTD, 2012)
The solid phase FTIR and FT-Raman spectra of 4-butyl benzoic acid (4-BBA) have been recorded in the regions 400-4000 and 50-4000 cm(-1), respectively. The spectra were interpreted in terms of fundamentals modes, combination ...
Molecular structure, vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 2-aminobenzimidazole
(PERGAMON-ELSEVIER SCIENCE LTD, 2011)
In the present work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and HOMO-LUMO analysis of 2-aminobenzimidazole (2-ABD). The FTIR (400-4000 cm(-1)) and FT-Raman ...
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 ...
Experimental (FT-IR, FT-Raman, UV-Vis, H-1 and C-13 NMR) and computational (density functional theory) studies on 3-bromophenylboronic acid
(ELSEVIER SCIENCE BV, 2014)
Structurally, boronic acids are trivalent boron-containing organic compounds that possess one alkyl substituent (i.e., C-Br bond) and two hydroxyl groups to fill the remaining valences on the boron atom. We studied ...
Vibrational spectra, UV and NMR, first order hyperpolarizability and HOMO-LUMO analysis of 2-amino-4-chloro-6-methylpyrimidine
(PERGAMON-ELSEVIER SCIENCE LTD, 2012)
The solid phase FTIR and FT-Raman spectra of 2-amino-4-chloro-6-methylpyrimidine (2A4Cl6MP) have been recorded in the regions 400-4000 and 50-4000 cm(-1). respectively. The spectra have been interpreted interms of fundamentals ...
FT-IR, FT-Raman, NMR spectra and DFT calculations on 4-chloro-N-methylaniline
(PERGAMON-ELSEVIER SCIENCE LTD, 2010)
In this work, the vibrational spectral analysis was carried out by using FT-IR and FT-Raman spectroscopy in the range 400-4000 and 50-3500 cm(-1) respectively, for the title molecule. The structural and spectroscopic data ...
DFT simulations and vibrational spectra of 4-chloro and 4-bromophenylboronic acid molecules
(WILEY-BLACKWELL, 2009)
The experimental and theoretical vibrational spectra of 4-chloro- and 4-bromophenylboronic acids (abbreviated as 4Clpba and 4Brpba) were studied. The Fourier transform Raman and Fourier transform infrared (FTIR) spectra ...