Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2008-11-15

Density functional theory study of Fourier transform infrared and Raman spectra of 2-amino-5-chloro benzonitrile.

V Krishnakumar, S Dheivamalar

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 71(2) , 465-70, (2008)

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Abstract

The vibrational spectra of 2-amino-5-chloro benzonitrile (ACB) have been obtained by density functional theory (DFT) calculations. Normal coordinate analysis has been carried out to support the vibrational analysis. The results were compared with the experimental values. With the help of scaling procedures, the observed FTIR and FT Raman vibrational frequencies were analysed and compared with the theoretically predicted vibrational spectra. The assignments of bands to various normal modes of the molecules were also carried out.