CEQUINOR 05415
CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
artículos
Título:
Scaled quantum mechanical force fields for trifluoromethyl selenium derivatives. I. The CF3SeCN and CF3SeCH3 molecules.
Autor/es:
L. E. FERNÁNDEZ; E. L. VARETTI
Revista:
CANADIAN JOURNAL OF CHEMISTRY
Editorial:
National Research Council Canada
Referencias:
Año: 2006 vol. 84 p. 1626 - 1631
ISSN:
0008-4042
Resumen:
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.
