Vibrational spectra of the trifluoromethylsulfinate anion and scaled quantum mechanical force fields for CF3SO2− and CF3SeO2−

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 CF3SO2− and CF3SeO2− 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 CF3SO3− anion could be explained by the differences in geometrical parameters.