CEQUINOR   05415
CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
artículos
Título:
Vibrational spectra of the trifluoromethylsulfinate anion and scaled quantum mechanical force fields for CF3SO2- and CF3SeO2-
Autor/es:
L. E. FERNÁNDEZ; E. L. VARETTI
Revista:
SPECTROCHIMICA ACTA A: MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Referencias:
Año: 2006 vol. 65 p. 560 - 564
ISSN:
0584-8539
Resumen:
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.