title: Density functional theory calculations and vibrational spectra of 6-methyl 1,2,3,4-tetrahyroquinoline.
abstract: The solid phase FTIR and Raman spectra of 6-methyl 1,2,3,4-tetrahydroquinoline (MTHQ) have been recorded in the regions 4000-100 and 3500-100 cm(-1), respectively. The spectra were interpreted with the aid of normal coordinate analysis following a full structure optimization and force field calculations based on the density functional theory (DFT) using the standard B3LYP/6-311+G(**) basis set combination. A close agreement was achieved between the observed and calculated frequencies by refinement of the scale factors.
authors.affiliation: Department of Physics, Periyar University, Salem 636011, India. vkrishna_kumar@yahoo.com
authors.forename: V
authors.initials: V
authors.lastname: Krishnakumar
authors.forename: N
authors.initials: N
authors.lastname: Prabavathi
authors.forename: S
authors.initials: S
authors.lastname: Muthunatesan
mesh_terms: D008956:Models, Chemical; D008968:Molecular Conformation; D011804:Quinolines / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
chemical_list: D011804:Quinolines; C529621:6-methyl-1,2,3,4-tetrahydroquinoline