Molecular structure and vibrational spectra of 2-amino-5-methyl pyridine and 2-amino-6-methyl pyridine by density functional methods

Abstract

The Fourier transform Raman (3500-50 cm(-1)) and Fourier transform infrared (4000-400 cm(-1)) spectra of 2-amino-5-methylpyridine and 2-amino-6-methylpyridine have been measured in solid phase. The Fourier transform gas phase infrared spectra of 2-amino-5-methylpyridine and 2-amino-6-methylpyridine have also been measured. Density functional theory harmonic and anharmonic frequency calculations have been made. A complete vibrational assignments of the observed spectra of both molecules have been proposed. Geometric parameters have been compared with single crystal X-ray diffraction data of the molecule. The theoretical IR spectra of the title molecules have been constructed. (C) 2008 Elsevier B.V. All rights reserved.