Theoretical study of the reaction mechanism for the interaction of Si/sup +/ with methylsilane

Journal Article · Thu Nov 03 04:00:00 EST 1988 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j100333a023· OSTI ID:6181471

Raghavachari, K

The reaction mechanism for the interaction of Si/sup +/ with H/sub 3/C-SiH/sub 3/ has been studied by ab initio quantum chemical techniques using polarized basis sets and including the effects of electron correlation and zero-point corrections. The mechanism involves the initial insertion of Si/sup +/ into the Si-H bond of methylsilane followed by 1,2-H migration as well as H/sub 2/ elimination reactions. Two different exothermic reaction channels have been found that do not have any overall activation barriers. One involves the elimination of H/sub 2/ to yield the isomer H/sub 3/C-SiH-Si/sup +/ and the other involves Si-Si bond cleavage after H migration to yield Si-CH/sub 3//sup +/ and SiH/sub 3/. The results are consistent with the experimental observations of Mandich, Reents, and Bondybey. The implications of their mechanism for isotopic labeling experiments are outlined and are also in agreement with recent observations.

• Research Organization: AT and T Bell Labs., Murray Hill, NJ (USA)
• OSTI ID: 6181471
• Journal Information: J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Journal Issue: 22 Vol. 92:22; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ACTIVATION ENERGY
CATIONS
CHARGED PARTICLES
CHEMICAL REACTIONS
DATA
ENERGY
HYDRIDES
HYDROGEN COMPOUNDS
INFORMATION
IONS
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANIC SILICON COMPOUNDS
PERTURBATION THEORY
SILANES
SILICON COMPOUNDS
STRUCTURAL CHEMICAL ANALYSIS
THEORETICAL DATA