Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2008-02-01

Structure and vibrational frequencies of 1-naphthaldehyde based on density functional theory calculations.

V Krishnakumar, N Prabavathi, S Muthunatesan

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 69(2) , 528-33, (2008)

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Abstract

The mid and far FTIR and Raman spectra were measured in the liquid state. The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) and standard B3LYP/6-311+G** basis set combination. The vibrational spectra were interpreted, with the aid of normal coordinate analysis based on a scaled quantum mechanical (SQM) force field. The infrared and Raman spectra were also predicted from the calculated intensities. Comparison of simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes. Unambiguous vibrational assignment of all the fundamentals was made using the total energy distribution (TED).