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Updated: May 9, 2026

Syntheses, Crystallization, and Spectroscopic Characterization of 3,5-Lutidine N-Oxide Dehydrate
Published on: April 24, 2018
Experimental and computational study on molecular structure and vibrational analysis of
V Santhana Krishnan1, S SampathKrishnan, S Muthu
1Department of Physics, Jaya Engineering College, Thiruniravur, Tamil Nadu, India.
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.
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