Scaled quantum mechanical force fields for trifluoromethyl selenium derivatives. II. The (CF3)2Se and (CF3Se)2 molecules.

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.