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Title: Ab-initio calculations, FT-IR and FT-Raman spectra of 2-chloro-6-methyl benzonitrile
Authors: Kumar, Virendra
Panikar, Y
Palafox, M A
Vats, J K
Kostova, I
Lang, K
Rastogi, V K
Keywords: Ab-initio calculations
FT-Raman spectra
Issue Date: Feb-2010
Publisher: CSIR
Abstract: FT-IR spectrum of 2-chloro-6-methyl benzonitrile in the region 400-4000 cm–1 has been recorded in KBr pellet technique with a Bruker IFS-66 Fourier transform spectrometer. FT-Raman spectrum in powder form has been recorded in the region 50-4000 cm–1 on a Bruker IFS 66 optical bench with an FRA 106 Raman module attachment interfaced to a microcomputer. Geometry and vibrational wavenumbers were calculated using ab-initio calculations with HF method. The results were compared with experimental values. The observed FT-IR and FT-Raman vibrational frequencies were analyzed and assigned to different normal modes of the molecule. Most of the modes have wavenumbers in the expected range and the error obtained was, in general, very low. Using PEDs, the contributions were determined for different modes to each wavenumber. From the PED, it is apparent that the frequency corresponding to CN stretching contains 88% contribution from the CN stretching force constant and it mixes with C-CN stretching mode to the extent of 12%.
Page(s): 85-94
ISSN: 0975-1041 (Online); 0019-5596 (Print)
Source:IJPAP Vol.48(02) [February 2010]

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