Theoretical structures for boron-silicon fluorohydrides

Journal Article · Thu Jul 12 04:00:00 EDT 1990 · Journal of Physical Chemistry; (USA)

DOI:https://doi.org/10.1021/j100377a006· OSTI ID:6521356

Mains, G J ^[1]; Bock, C W; Trachtman, ^[2]

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1. Oklahoma State Univ., Stillwater (USA)
2. Philadelphia College of Textiles Sciences, PA (USA)

The ab initio molecular orbital structures of SiBFH{sub n} (n = 0-4) have been investigated by using the 6-31G{sup *}(6D) basis set. Correlation has been included at the Hartree-Fock optimized geometries using perturbation methods up to MP4SDTQ/6-31G{sup *}. The lowest energy SiBF structure was a double-bonded {sup 3}{Sigma}{sup {minus}}, and the triple-bonded FSiB structure was also found among the isomers. No H-bridged structures were found among the SiBFH isomers. A double H-bridged structure, Si(H{sub 2})BF, was the lowest energy SiBFH{sub 2} isomer. Similarly, the classical Lewis structures, fluorosilylborane and silylfluoroborane, were the lowest SiBFH{sub 4} isomers, but two double H-bridged structures, FSi(H{sub 2})BH{sub 2} and HSi(H{sub 2})BFH, were only 10.4 and 23.4 kcal/mol higher is energy. No structures with mixed F and H bridges were found.

• OSTI ID: 6521356
• Journal Information: Journal of Physical Chemistry; (USA), Journal Name: Journal of Physical Chemistry; (USA) Vol. 94:14; ISSN JPCHA; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360602* -- Other Materials-- Structure & Phase Studies
BORON
CALCULATION METHODS
ELEMENTS
HARTREE-FOCK METHOD
HYDRIDES
HYDROGEN COMPOUNDS
MATHEMATICAL MODELS
MOLECULAR ORBITAL METHOD
MOLECULAR STRUCTURE
SEMIMETALS
SILICON