Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2002-07-01

3,5-Difluorobenzonitrile: ab initio calculations, FTIR and Raman spectra.

V K Rastogi, M Alcolea Palafox, R P Tanwar, Lalit Mittal

文献索引：Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 58(9) , 1987-2004, (2002)

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摘要

Geometry, vibrational wavenumbers and several thermodynamic parameters were calculated using ab initio quantum chemical methods for the 3,5-difluorobenzonitrile molecule. The results were compared with the experimental values. With the help of three specific scaling procedures, the observed vibrational wavenumbers in FTIR and Raman spectra were analysed 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 the different modes to each wavenumber. From the PED, it is apparent that the frequency corresponding to C[triple bond]N stretching contains 87% contribution from the C[triple bond]N stretching force constant and it mixes with the C-CN stretching mode 13 to the extent of 12%. Other general conclusions were also deduced.