Joseph, L. and Sajan, D. and Chaitanya, K. and Devarajegowda, H. C. and Isac, J. (2013) 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. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 114. 432 - 440.
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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 OH stretching wavenumber is due to the formation of OH�O intermolecular hydrogen bonding. The lowering and splitting of the carbonyl stretching vibrational modes is assigned to the intermolecular association based on CO�H type hydrogen bonding in the molecule. Chemical interpretation of hyperconjugative interactions was done by natural bond orbital analysis.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | Vibrational spectra, DFT calculation, SQMFF and NBO analysis |
| Subjects: | D Physical Science > Physics |
| Divisions: | Yuvaraj college > Physics |
| Depositing User: | Arshiya Kousar Library Assistant |
| Date Deposited: | 18 Dec 2019 09:34 |
| Last Modified: | 18 Dec 2019 09:34 |
| URI: | http://eprints.uni-mysore.ac.in/id/eprint/10262 |
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