Abstract

C.Yohannan Panicker^1*, Hema Tresa Varghese², Manikantan Nair³, K. Raju³ and G. Madhavam Warrier⁴

The vibrational frequencies of 2-Bromo-4-chloroacetophenone were calculated using Gaussian 03 software package and the fundamental modes are assigned. The predicted 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.

HF calculations; hyperpolarizability; nonlinear optical activity

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