Experimental FT-IR, FT-Raman spectra and theoretical DFT calculations of 3-acetylbenzonitrile

A. Usha Rani¹, N. Sundaraganesan²* and S. Sebastian²

¹Avvaiyar Government College for Women, Karikal - 609 602 (India). ¹Research and Development Centre Bharathar University, Coimbatore - 641 046 (India). ²Department of Physics (Engineering), Annamalai University, Annamalai Nagar - 608 002 (India).

Received on August 08, 2009 and accepted on October 15, 2009

ABSTRACT

The Fourier transform infrared and Fourier transform Raman spectra of 3-acetylbenzonitrile (3ABN) was recorded in the solid phase. The optimized geometry was calculated by B3LYP method using 6-311++G(d,p) basis set. The harmonic vibrational frequencies, infrared intensities, Raman scattering activities and the thermodynamic functions of the title compound were performed at the same level of theory. The theoretical spectrograms for IR and Raman spectra of the title molecule have been constructed.

Keywords : FT-IR and FT-Raman spectra:ab initio and DFT (Density Function Theory), 3-acetylbenzonitrile