Simulation of IR and Raman spectra of p-hydroxyanisole and p-nitroanisole based on scaled DFT force fields and their vibrational assignments.

V Krishnakumar, N Prabavathi

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 74(1) , 154-61, (2009)

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Abstract

This work deals with the vibrational spectroscopy of p-hydroxyanisole (PHA) and p-nitroanisole (PNA) by means of quantum chemical calculations. The mid and far FT-IR and FT-Raman spectra were recorded in the condensed state. The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) with the standard B3LYP/6-31G* method and basis set combination and were scaled using various scale factors which yield a good agreement between observed and calculated frequencies. The vibrational spectra were interpreted with the aid of normal coordinate analysis based on scaled density functional force field. The results of the calculations were applied to simulate infrared and Raman spectra of the title compounds, which showed excellent agreement with the observed spectra.