Density functional theory calculations and vibrational spectra of 6-methyl 1,2,3,4-tetrahyroquinoline.
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.
Krishnakumar
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Department of Physics, Periyar University, Salem 636011, India. vkrishna_kumar@yahoo.com
Prabavathi
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N
Muthunatesan
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S
D008956:Models, Chemical; D008968:Molecular Conformation; D011804:Quinolines / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
D011804:Quinolines; C529621:6-methyl-1,2,3,4-tetrahydroquinoline