CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
Scaled quantum mechanical force fields for trifluoromethyl selenium derivatives. I. The CF3SeCN and CF3SeCH3 molecules.
L. E. FERNÁNDEZ; E. L. VARETTI
CANADIAN JOURNAL OF CHEMISTRY
National Research Council Canada
Año: 2006 vol. 84 p. 1626 - 1626
Force fields and vibrational properties were calculated for the trifluoromethyl selenium derivatives CF3SeCN and CF3SeCH3 by means of DFT techniques. The existing experimental data and assignments for these molecules were confirmed with the theoretical results. These data were subsequently used in the definition of scaled quantum mechanics force field for such chemical species. The obtained force constants are compared with results previously published for similar compounds.