Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1250905 | Vibrational Spectroscopy | 2008 | 12 Pages |
Abstract
Raman and FTIR spectra for 2,3,4- and 2,3,6-tri-fluoro-benzonitriles have been recorded in the regions 50-4000Â cmâ1 and 400-4000Â cmâ1, respectively. Measurement of depolarization ratios for the Raman lines has also been made. Optimized geometrical parameters, charge distributions and vibrational wavenumbers were calculated using ab initio quantum chemical method. Normal coordinate analysis has also been carried out to help assign the fundamentals of these molecules. Each vibration has been assigned using observed wavenumbers in the IR and Raman spectra and their relative intensities, depolarization ratios of the Raman lines, the calculated frequencies, vector displacements and potential energy distributions (PEDs).
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
V. Mukherjee, Karunakar Singh, N.P. Singh, R.A. Yadav,