V. S. Santhana Krishnan, S. Sampathkrishnan, S. Muthu
Nov 1, 2013
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Journal
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Abstract
The experimental and theoretical vibrational spectra of 4,5-Bis(hydroxymethyl)-2-methylpyridin-3-ol were investigated. The experimental FT-IR (450-4000cm(-1)) and FT-Raman spectra (100-3600cm(-1)) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) were calculated using ab initio Hartree Fock (HF) and density functional B3LYP method with 6-31G(d), 6-311++G(d,p) basis sets by Gaussian program, for the first time. The complete assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes, calculated with scaled quantum mechanical (SQM) method. The formation of the hydrogen bond was investigated using NBO calculations. The calculated HOMO and LUMO energies show that charge transfer occur within the molecule.