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Vibrational spectroscopy investigation using density functional theory on 7‐chloro‐3‐methyl‐2H‐1,2,4‐ benzothiadiazine 1,1‐dioxide
Author(s) -
Seshadri S.,
Gunasekaran S.,
Muthu S.
Publication year - 2009
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.2176
Subject(s) - chemistry , density functional theory , basis set , raman spectroscopy , wavenumber , infrared , fourier transform , fourier transform infrared spectroscopy , analytical chemistry (journal) , vibrational energy relaxation , nuclear magnetic resonance , computational chemistry , molecule , physics , mathematics , optics , mathematical analysis , organic chemistry
The solid phase Fourier transform infrared (FTIR) and Fourier transform (FT) Raman spectral analysis of 7‐chloro‐3‐methyl‐2H‐1,2,4‐benzothiadiazine 1,1‐dioxide (diazoxide), an antihypertensive agent was carried out along with density functional computations. The optimized geometry, wavenumber and intensity of the vibrational bands of diazoxide were obtained by DFT‐B3LYP level of theory with complete relaxation in the potential energy surface using 6‐31G(d,p) basis set. A complete vibrational assignment aided by the theoretical harmonic frequency analysis has been proposed. The harmonic vibrational wavenumbers calculated have been compared with experimental FTIR and FT Raman spectra. The observed and the calculated wavenumbers are found to be in good agreement. The experimental spectra coincide satisfactorily with those of calculated spectra. Copyright © 2009 John Wiley & Sons, Ltd.