Theoretical study of the silylboranes

Journal Article · Thu May 23 04:00:00 EDT 1985 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j100257a026· OSTI ID:5133746

Bock, C W; Trachtman, M; Mains, G J

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), Journal Name: J. Phys. Chem.; (United States) Vol. 89:11; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ATOMIC MODELS
BINDING ENERGY
BOND ANGLE
BOND LENGTHS
BORANES
BORON COMPOUNDS
CHEMICAL REACTIONS
DATA
DECOMPOSITION
DIMENSIONS
DISSOCIATION
ENERGY
HARTREE-FOCK METHOD
HYDRIDES
HYDROGEN COMPOUNDS
INFORMATION
LENGTH
MATHEMATICAL MODELS
MOLECULAR MODELS
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANIC SILICON COMPOUNDS
SILANES
SILICON COMPOUNDS
STRUCTURAL CHEMICAL ANALYSIS
THEORETICAL DATA