학술논문
Scaled quantum mechanical force fields for trifluoromethyl selenium derivatives. II. The (CF3)2Se and (CF3Se)2 molecules.
Document Type
Academic Journal
Author
Source
Canadian Journal of Chemistry. Mar 01, 2009 87(3):507-513
Subject
Language
English
ISSN
1480-3291
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.