title: Experimental and computational study on molecular structure and vibrational analysis of 4,5-Bis(hydroxymethyl)-2-methylpyridin-3-ol by normal coordinate treatment.
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.
authors.affiliation: Department of Physics, Jaya Engineering College, Thiruniravur, Tamil Nadu, India.
authors.forename: V
authors.initials: V
authors.lastname: Santhana Krishnan
authors.forename: S
authors.initials: S
authors.lastname: SampathKrishnan
authors.forename: S
authors.initials: S
authors.lastname: Muthu
authors.forename: S
authors.initials: S
authors.lastname: Renuga
mesh_terms: D008958:Models, Molecular; D008968:Molecular Conformation; D011725:Pyridines / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics; D014732:Vibration
chemical_list: C586804:4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol; D011725:Pyridines
keywords: DFT; FT-Raman; FTIR; NBO; PED