Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1234797 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2009 | 8 Pages |
Abstract
Vibrational analysis of the 2,6-bis(p-methyl benzylidene cyclohexanone) [PMBC] compound was carried out by using NIR FT-Raman and FT-IR spectroscopic techniques. The equilibrium geometry, various bonding features and harmonic vibrational frequencies of PMBC have been investigated with the help of B3LYP/6-31G(d) density functional theory method. The optimized geometry clearly demonstrates cyclohexanone ring chair conformation is changed into half-chair conformation. The shortening of C-H bond length and blue shifting of the CH stretching wavenumber suggest the existence of improper weak C-Hâ¯O hydrogen bonding, which is confirmed by the natural bond orbital analysis. The Mulliken population analysis on atomic charges and the HOMO-LUMO energy are also calculated.
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Authors
L. Padmaja, M. Amalanathan, C. Ravikumar, I. Hubert Joe,