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Spectroscopic (FTIR and FT Raman) analysis and vibrational study on 2,3-dimethyl naphthalene using ab-initio HF and DFT calculations.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (2010-12-28)
T Prabhu, S Periandy, S Mohan
ABSTRACT

A combined experimental and theoretical study on molecular and vibrational structure of 2,3-dimethyl naphthalene (2,3-DMN) has been undertaken in the present work. The FTIR and FT Raman spectra of 2,3-DMN were recorded in the region 4000-100 cm(-1). The optimized geometries were calculated by HF and DFT (B3LYP) methods with 6-31++G (d, p), 6-311G (d, p) and 6-311++G (d, p) basis sets. The harmonic vibrational frequencies, infrared intensities and Raman activities of the 2,3-DMN were evaluated with these methods. After scaling the computational wave numbers are in very good agreement with the experimental values. A detailed interpretation of the infrared and Raman spectra of 2,3-DMN is presented. The effects of substitution of methyl group on the molecule have also been discussed.

MATERIALS
Product Number
Brand
Product Description

Sigma-Aldrich
2,3-Dimethylnaphthalene, 97%