Journal article

Vibrational spectrum of glycine molecule.

Santosh Kumar, Amareshwar K Rai, VB Singh, SB Rai

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy | Published : 2005

Abstract

The infrared and Raman spectra of glycine molecule has been studied in spectral region 400-4000 cm(-1) in solid form as well as in water. The vibrational frequencies for the fundamental modes of the glycine in neutral and its zwitterionic form have also been calculated using AM1 semiempirical method as well as ab initio method with minimal basis set. The reliability of the minimal basis set and AM1 method with higher basis sets, for IR spectra of the neutral glycine conformers were examined. We find that the 6-21G basis set calculation yields structural parameters, rotational constant and dipole moment of glycine conformers, which are very similar to those obtained from extended basis set ca..

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University of Melbourne Researchers