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

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...

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Bibliographic Details
Published in:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2007-07, Vol.67 (3), p.830-836
Main Authors: Sundaraganesan, N., Meganathan, C., Anand, B., Joshua, B. Dominic, Lapouge, Christine
Format: Article
Language:English
Subjects:
2-Amino-5-iodopyridine
Amino Acids - chemistry
FT-IR and FT-Raman spectra: ab initio and DFT
Iodides - chemistry
Models, Chemical
Pyridines - chemistry
Spectroscopy, Fourier Transform Infrared
Spectrum Analysis, Raman
Vibration
Vibrational analysis
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Summary: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.
ISSN:1386-1425
DOI:10.1016/j.saa.2006.08.040