Theoretical study of the silylboranes
The equilibrium structures and stabilities of the silylboranes, (SiH/sub 3/)/sub n/BH/sub 3-n/, n = 1,2,3, are studied by ab initio calculations at the HF/6-31G** level. MP2, MP3, and MP4SDQ/6-13G** //HF/6-13G** calculations show SiH/sub 3/BH/sub 2/ to be stable with respect to dissociation into SiH/sub 2/ and BH/sub 3/, thus ruling out a suggestion that this process leads to polysilane and diborane at ambient temperature. The decomposition of silylborane via a homogeneous bimolecular process is also ruled out at ambient temperature. In fact, the reverse reaction, i.e., the insertion of singlet silene into borane, appears to have no barrier at the HF/3-21G level or at the HF/6-31G** level. Silylboranes are suggested as possible intermediates by which boron is incorporated into amorphous silicon.
- Research Organization:
- Philadelphia College of Textiles and Science, PA
- OSTI ID:
- 5133746
- Journal Information:
- J. Phys. Chem.; (United States), Vol. 89:11
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
BORANES
STRUCTURAL CHEMICAL ANALYSIS
SILANES
ATOMIC MODELS
BINDING ENERGY
BOND ANGLE
BOND LENGTHS
CHEMICAL REACTIONS
DECOMPOSITION
DISSOCIATION
HARTREE-FOCK METHOD
MOLECULAR MODELS
THEORETICAL DATA
BORON COMPOUNDS
DATA
DIMENSIONS
ENERGY
HYDRIDES
HYDROGEN COMPOUNDS
INFORMATION
LENGTH
MATHEMATICAL MODELS
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANIC SILICON COMPOUNDS
SILICON COMPOUNDS
400201* - Chemical & Physicochemical Properties