Experimental Ft-Ir, Ft-Raman Spectra and Theoretical Dft Calculations of 3-Acetylbenzonitrile

A. Usha Rani¹, N. Sundaraganesan²* and S. Sebastian³

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

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

Copy the following to cite this article: Rani A. U, Sundaraganesan N, Sebastian S. Experimental Ft-Ir, Ft-Raman Spectra and Theoretical Dft Calculations of 3-Acetylbenzonitrile. Mat.Sci.Res.India;6(2)

Copy the following to cite this URL: Rani A. U, Sundaraganesan N, Sebastian S. Experimental Ft-Ir, Ft-Raman Spectra and Theoretical Dft Calculations of 3-Acetylbenzonitrile. Mat.Sci.Res.India;6(2). Available from: http://www.materialsciencejournal.org/?p=3581

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