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Analysis of vibrational spectra of 2‐fluoro‐6‐nitrotoluene based on density functional theory calculations
Author(s) -
Krishnakumar V.,
Dheivamalar 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.2142
Subject(s) - raman spectroscopy , density functional theory , basis set , chemistry , molecule , infrared , fourier transform infrared spectroscopy , molecular vibration , infrared spectroscopy , fourier transform , spectral line , computational chemistry , wavenumber , hot band , analytical chemistry (journal) , molecular physics , organic chemistry , physics , optics , quantum mechanics , astronomy
The conformational behavior and structural stability of 2‐fluoro‐6‐nitrotoluene (FNT) were investigated by utilizing density functional theory (DFT) with the standard B3LYP/6‐311 + G** method and basis set combinations. The vibrational wavenumbers of FNT were computed at DFT levels and complete vibrational assignments were made on the basis of normal coordinate calculations. Normal coordinate analysis (NCA) has been carried out to support the vibrational analysis. The results were compared with the experimental values. The observed Fourier transform infrared (FTIR) and Fourier transform (FT) Raman vibrational wavenumbers were analyzed and compared with the theoretically predicted vibrational spectra. The results of vibrational spectra of FNT were also compared with the vibrational spectra of some toluene derivatives. The assignments of bands to various normal modes of the molecules were also carried out. Copyright © 2008 John Wiley & Sons, Ltd.