Abstract

Spectroscopic Investigations and Computational Study of Aniline Acetate

Author(s): C. Yohannan Panicker, Hema Tresa Varghese, P. E. Eapen, K. Raju, Subarna Ganguli, Fathima Beegum and Y. Sheena Mary

Fourier transform infrared (FT-IR) and Fourier transform (FT) Raman spectra of aniline acetate were recorded and analyzed. The vibrational frequencies of aniline acetate were calculated using Gaussian03 software package and the fundamental modes are assigned. The calculated frequencies are in agreement with the experimental values. The calculated geometrical parameters are compared with the geometrical parameters of similar derivatives. The first hyperpolarizability, infrared intensities and Raman activities are reported. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of non linear optics


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