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

…, D Sajan, K Chaitanya, HC Devarajegowda…

Index: Joseph, Lynnette; Sajan; Chaitanya; Devarajegowda; Isac, Jayakumary Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2013 , vol. 114, p. 432 - 440

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Abstract

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 ...