Substituent effects on the gas-phase acidity of silane
- North Dakota State Univ., Fargo (USA)
- Minot State Univ., ND (USA)
In a previous paper, the gas-phase acidities of XH{sub n} compounds (X = C, N, O, F, Si, P, S, Cl) were predicted with ab initio wave functions. At the MP4{sup 2} level of theory with extended basis sets acidities for these species were determined to be within 2 kcal/mol of experimental value. In the present work, with 6-31G(d) geometries and full MP4/MC-311++G{sup 6}(3df,2pd) energies, the effects of CH{sub 3}, NH{sub 2}, OH, F, SiH{sub 3}, PH{sub 2}, SH, and Cl on the gas-phase acidity of silane are examined. Only a few related calculations have been carried out. All calculations were performed with Gaussian86, and all structures were verified as minima by diagonalizing the analytically determined hessians. Only the valence electrons were correlated in the perturbation theory calculations.
- OSTI ID:
- 7069978
- Journal Information:
- Journal of the American Chemical Society; (USA), Vol. 111:26; ISSN 0002-7863
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
36 MATERIALS SCIENCE
SILANES
ACIDIFICATION
CALCULATION METHODS
CHLORINE
GAS ANALYSIS
HYDRIDES
HYDROXIDES
MATHEMATICAL MODELS
THEORETICAL DATA
DATA
ELEMENTS
HALOGENS
HYDROGEN COMPOUNDS
INFORMATION
NONMETALS
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANIC SILICON COMPOUNDS
OXYGEN COMPOUNDS
SILICON COMPOUNDS
400200* - Inorganic
Organic
& Physical Chemistry
360603 - Materials- Properties