CEQUINOR   05415
CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
artículos
Título:
Scaled quantum mechanical force fields for trifluoromethyl selenium derivatives. II. The (CF3)2Se and (CF3Se)2 molecules.
Autor/es:
L. E. FERNÁNDEZ; E. L. VARETTI
Revista:
CANADIAN JOURNAL OF CHEMISTRY
Editorial:
NRC Research Press
Referencias:
Lugar: Ottawa, Canada; Año: 2009 vol. 87 p. 507 - 513
ISSN:
0008-4042
Resumen:
Abstract
Force fields and vibrational properties
of bis (trifluoromethyl) selenide, (CF3)2Se,and bis (trifluoromethyl) diselenide, (CF3Se)2, were calculated using
density functional theory (DFT) techniques. The previously available
experimental data and assignments for these molecules were confirmed by the
theoretical results. These data were subsequently used in the definition of the
corresponding scaled quantum mechanical (SQM) force fields. The obtained
internal force constants are compared with results previously published for
related selenium compounds.