CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
Scaled quantum mechanical force fields for the CF3SX molecules (X = H, F, Cl, Br, I).
A. E. LEDESMA; S. A. BRANDÁN; E. L. VARETTI; A. BEN ALTABEF
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
Año: 2007 vol. 633 p. 1500 - 1500
Density functional theory calculations at different levels of theory were performed on the molecules of the series CF3SX (X = H, F, Cl, Br, I) in order to obtain their optimized geometric parameters and conformations, the wavenumbers corresponding to the normal modes of vibrations and the associated force constants. The obtained force fields were transformed to local symmetry coordinates and scaled to reproduce the experimental wavenumbers. Some trends observed in the experimental data could be explained on the basis of the calculated atomic charges and Wiberg indices.