Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9757114 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2005 | 8 Pages |
Abstract
The solid phase mid FTIR and FT-Raman spectra of 3,5-dibromopyridine (3,5-DBP) and 3,5-dichloro-2,4,6-trifluoropyridine (3,5-DCTFP) have been recorded in the regions 4000-400Â cmâ1 and 3500-100Â cmâ1, respectively. The spectra were interpreted with the help of normal coordinate analysis (NCA) following full structure optimisation and force field calculations based on the density functional theory (DFT) using the standard B3LYP/6-31Gâ method and basis set combination. The results of the calculations are applied to stimulate infrared and Raman spectra of the title compounds which showed excellent agreement with the observed spectra.
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Authors
V. Krishnakumar, R.John Xavier,