Mechanisms and Energetics of the Reaction of Si+ with CH3-SiH3

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1994-07-01
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Nguyen, Kiet
Raghavachari, Krishnan
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Chemistry

The Department of Chemistry seeks to provide students with a foundation in the fundamentals and application of chemical theories and processes of the lab. Thus prepared they me pursue careers as teachers, industry supervisors, or research chemists in a variety of domains (governmental, academic, etc).

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The Department of Chemistry was founded in 1880.

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Abstract

An ab initio quantum chemical study of the reactions of Si+ with methylsilane has been carried out: SCF I 6-31 G(d) wave functions were used to predict structures of the possible products and transition states; relative energies were obtained by means of single point electron correlation corrections with fourth-order perturbation theory using the larger 6-31 G( d,p) basis set. Three different mechanisms involving initial complex formation, followed by insertion of Si+ into Si-C, Si-H, and C-H bonds leading to the eliminations of H2 and other products have been investigated in detail. This involves the detailed mapping of ShCH6+, Si2CH5+, and ShCH4+ potential energy surfaces. Results of the calculations are compared with the experimental observations of Mandich et al., Lim et al., and Kickel et al. Good agreement with experiments is obtained.

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Reprinted (adapted) with permission from Journal of Physical Chemistry 98 (1994): 6704, doi:10.1021/j100078a010. Copyright 1994 American Chemical Society.

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Sat Jan 01 00:00:00 UTC 1994
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