Theoretical study of difluorosilylborane
The interactions of singlet HFSi with BFH/sub 2/ and singlet F/sub 2/Si with BH/sub 3/ to produce difluorosilylborane have been studied by using ab initio calculations. F/sub 2/Si was found to form an adduct with BH/sub 3/ which leads to a transition state for the 1,2 hydrogen shift. The equilibrium geometries have been calculated for the adduct, the transition state, and the stable difluorosilylborane at HF/3-21G and HF/6-31G* (5D) levels. The interaction HFSi with BFH/sub 2/, a 1,2 fluorine shift to form difluorosilylborane, was found to lead directly to difluorosilylborane without the formation of an adduct and transition state. The deviations from planarity for the bonds emanating from the boron atom are attributed to valence shell electron pair attraction (VSEPA). 19 references, 5 figures, 2 tables.
- Research Organization:
- Philadelphia College of Textiles and Science, PA
- OSTI ID:
- 6038226
- Journal Information:
- J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 90:1; ISSN JPCHA
- Country of Publication:
- United States
- Language:
- English
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ADDUCTS
BOND ANGLE
BORON COMPOUNDS
BORON HYDRIDES
CHEMICAL REACTIONS
DATA
ELECTRONIC STRUCTURE
ENERGY LEVELS
EXCITED STATES
FLUORINE COMPOUNDS
HALOGEN COMPOUNDS
HYDRIDES
HYDROGEN COMPOUNDS
INFORMATION
MOLECULAR ORBITAL METHOD
MOLECULAR STRUCTURE
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANIC SILICON COMPOUNDS
REACTION INTERMEDIATES
SILANES
SILICON COMPOUNDS
THEORETICAL DATA