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Analysis of vibrational spectra of 2-fluoro-6-nitrotoluene based on density functional theory calculations

✍ Scribed by V. Krishnakumar; S. Dheivamalar

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
192 KB
Volume
40
Category
Article
ISSN
0377-0486

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✦ Synopsis

Abstract

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 Β© 2008 John Wiley & Sons, Ltd.

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