Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2007-07-01

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

N Sundaraganesan, C Meganathan, B Anand, B Dominic Joshua, Christine Lapouge

文献索引：Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 67(3-4) , 830-6, (2007)

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摘要

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.