Computational Study Of 2-Bromo-4-Chloroacetophenone

C.Yohannan Panicker; Hema Tresa Varghese; Manikantan Nair; K. Raju; G. Madhavam Warrier

Article | Open Access

Computational Study Of 2-Bromo-4-Chloroacetophenone

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

¹Department of Physics, TKM College of Arts and Science, Kollam - 691 005 (India).

²Department of Physics, Fatima Mata National College, Kollam - 691 001 (India).

³Department of Physics, University College, Trivandrum (India).

⁴Department of Physics, Government Victoria College, Palakkad (India).

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ABSTRACT:

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.

KEYWORDS:

HF calculations; hyperpolarizability; nonlinear optical activity