Abstract

J. B. Bhagysree³, Rajeev. T. Ulahannan¹, R. Renjith¹, Hema Tresa Varghese² and C. Yohannan Panicker¹

In the present work, we reported the combined experimental and theoretical study on the vibrational spectra of p-Acetylbenzonitrile. Calculations were performed by HF and DFT levels using the standard 6-31G* basis sets. The calculated wavenumbers (DFT) agree well with the observed wavenumbers. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands found in the IR and Raman spectra of the title compound. The predicted infrared intensities, Raman activities and first hyperpolarizability are reported.From the HOMO and LUMO analysis, The hardness value of the title compound is 1.879 eV and the title compound belongs to hard material.

IR; Raman; DFT; hyperpolarizbility; nitrile

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