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Vibrational spectroscopy investigation using ab initio and density functional theory on flucytosine
Author(s) -
Seshadri S.,
Gunasekaran S.,
Muthu S.,
Kumaresan S.,
Arunbalaji R.
Publication year - 2007
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.1808
Subject(s) - raman spectroscopy , ab initio , density functional theory , wavenumber , chemistry , ab initio quantum chemistry methods , molecular physics , spectral line , analytical chemistry (journal) , nuclear magnetic resonance , computational chemistry , molecule , physics , optics , quantum mechanics , organic chemistry , chromatography
The FT Raman and FTIR spectra of flucytosine were recorded in the region 3500–100 cm −1 and 4000–400 cm −1 , respectively. The optimized geometry, wavenumber and intensity of the vibrational bands of flucytosine were obtained by ab initio and density functional theory (DFT) levels with complete relaxation in the potential energy surface using the 6‐31G(d,p) and 6‐311G(d,p) basis sets. A complete vibrational assignment aided by the theoretical harmonic frequency analysis is proposed. The harmonic vibrational wavenumbers calculated are compared with experimental FTIR and FT Raman spectra. The observed and the calculated wavenumbers are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed bar‐type spectrograms. Copyright © 2007 John Wiley & Sons, Ltd.