title: Density functional theory study, FT-IR and FT-Raman spectra and SQM force field calculation for vibrational analysis of 1, 3-Bis (hydroxymethyl) benzimidazolin-2-one.
abstract: FT-IR and FT-Raman spectra of 1, 3-Bis (hydroxymethyl) benzimidazolin-2-one were recorded and analyzed in the solid phase. The optimized molecular geometry and vibrational wavenumbers have also been calculated in optimized structure by using DFT method. Scaled quantum mechanical force fields have also been used to calculate potential energy distributions in order to make conspicuous vibrational assignments. The red shifting of the O-H stretching wavenumber is due to the formation of O-H···O intermolecular hydrogen bonding. The lowering and splitting of the carbonyl stretching vibrational modes is assigned to the intermolecular association based on C=O···H type hydrogen bonding in the molecule. Chemical interpretation of hyperconjugative interactions was done by natural bond orbital analysis.
authors.affiliation: Department of Physics, Bishop Moore College, Mavelikara, Alappuzha, Kerala, India.
authors.forename: Lynnette
authors.initials: L
authors.lastname: Joseph
authors.forename: D
authors.initials: D
authors.lastname: Sajan
authors.forename: K
authors.initials: K
authors.lastname: Chaitanya
authors.forename: H C
authors.initials: HC
authors.lastname: Devarajegowda
authors.forename: Jayakumary
authors.initials: J
authors.lastname: Isac
mesh_terms: D001562:Benzimidazoles / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D001562:Benzimidazoles
keywords: DFT calculation; SQMFF and NBO analysis; Vibrational spectra