Experimental Ft-Ir, Ft-Raman Spectra and Theoretical Dft Calculations of 3-Acetylbenzonitrile
1Avvaiyar Government College for Women, Karikal - 609 602 (India).
2Research and Development Centre Bharathar University, Coimbatore - 641 046 (India)
3Department of Physics (Engineering), Annamalai University, Annamalai Nagar - 608 002 (India).
DOI : http://dx.doi.org/10.13005/msri/060227
Download this article as:
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
PlumX:
Views: 231 Views 
PDF Downloads:
Accepted on: 15 Oct 2009
