Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1236285 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2006 | 5 Pages |
Abstract
The infrared and Raman spectra of KCF3SO2 were obtained and the observed spectral features assigned to the expected normal modes of vibration. Besides, the vibrational properties of the CF3SO2â and CF3SeO2â related anions were studied by means of density functional theory (DFT) techniques. After obtaining the optimized geometrical parameters and conformations, the vibrational wavenumbers and the associated force constants were calculated. The original force fields in cartesian coordinates were transformed to local symmetry coordinates and subsequently scaled to reproduce the experimental wavenumbers. Some trends observed in the force constants of the studied species and of the related CF3SO3â anion could be explained by the differences in geometrical parameters.
Related Topics
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Authors
L.E. Fernández, E.L. Varetti,