Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2006-02-01

Structures and vibrational frequencies of 2-hydroxy-3-methoxy-5-nitrobenzaldehyde and 2-methoxy-1-naphthaldehyde based on density functional theory calculations.

V Krishnakumar, V Balachandran

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 63(2) , 464-76, (2006)

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Abstract

FT-IR and FT-Raman spectra of 2-hydroxy-3-methoxy-5-nitrobenzaldehyde (HMN) and 2-methoxy-1-naphthaldehyde (MN) have been recorded in the regions 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The molecular structure, conformational stability, geometry optimization, vibrational frequencies have been investigated. The total energy calculations of HMN and MN were tried for various possible conformers. The spectra were interpreted with the aid of normal coordinate analysis based on density functional theory (DFT) using B3LYP/6-31G* and B3LYP/6-311+G** level and basis set combinations and was scaled using various scale factors yielding good agreement between observed and calculated frequencies. The infrared and Raman spectra were also predicted from the calculated intensities. Comparison of the simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes.