title: Spectroscopic (FTIR and FT Raman) analysis and vibrational study on 2,3-dimethyl naphthalene using ab-initio HF and DFT calculations.
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.
authors.affiliation: Department of Physics, A.V.C. College, Mayiladuthurai, India. ttsprabhu@gmail.com
authors.forename: T
authors.initials: T
authors.lastname: Prabhu
authors.forename: S
authors.initials: S
authors.lastname: Periandy
authors.forename: S
authors.initials: S
authors.lastname: Mohan
mesh_terms: D008956:Models, Chemical; D008968:Molecular Conformation; D009281:Naphthalenes / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
chemical_list: D009281:Naphthalenes; C091753:2,3-dimethylnaphthalene