Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2001-10-01

Ab initio calculations, FTIR and raman spectra of 2,3-difluorobenzonitrile.

M Alcolea Palafox, V K Rastogi, C Singh, R P Tanwar

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 57(12) , 2373-89, (2001)

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Abstract

Geometry, vibrational frequencies, atomic charges and several thermodynamic parameters (the total energy, the zero point energy, the rotational constants and the room temperature entropy) were calculated using ab initio quantum chemical methods for 2,3-difluorobenzonitrile molecule. The results were compared with experimental values. With the help of two specific scaling procedures, observed FTIR and Raman vibrational frequencies were analysed and assigned to different normal modes of the molecule. The error obtained was in general very low. Other general conclusions have also been deduced.