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

Add time:07/19/2019    Source:sciencedirect.com

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.

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