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Vibrational spectra and assignments of 2-amino-5-iodopyridine by ab initio Hartree-Fock and density functional methods.

Sundaraganesan N, Meganathan C, Anand B, Joshua BD, Lapouge C

Department of Physics (Engineering), Annamalai University, Annamalai Nagar 608002, India. sundaraganesan_n2003@yahoo.co.in

The Fourier transform Raman and Fourier transform infrared spectra of 2-amino-5-iodopyridine were recorded in the solid phase. The equilibrium geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities were calculated by HF and DFT (B3LYP) methods with the 6-31G(d,p) basis set for C, N, H and LANL2DZ pseudopotential for I. The scaled theoretical wavenumbers showed very good agreement with the experimental ones. A detailed interpretation of the infrared and Raman spectra of 2-amino-5-iodopyridine is reported on the basis of the calculated potential energy distribution. The theoretical spectrograms for the IR spectrum of the title molecule have been constructed.

Published 29 May 2007 in Spectrochim Acta A Mol Biomol Spectrosc, 67(3): 830-6.
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