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(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.
Sundaraganesan
N
N
Department of Physics (Engineering), Annamalai University, Annamalai Nagar 608002, India. sundaraganesan_n2003@yahoo.co.in
Meganathan
C
C
Anand
B
B
Joshua
B Dominic
BD
Lapouge
Christine
C
D000596:Amino Acids / Q000737:chemistry*; D007454:Iodides / Q000737:chemistry*; D008956:Models, Chemical; D011725:Pyridines / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
D000596:Amino Acids; D007454:Iodides; D011725:Pyridines; C023666:pyridine