Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

7-1994

Journal or Book Title

Journal of Physical Chemistry

Volume

98

Issue

27

First Page

6704

Last Page

6713

DOI

10.1021/j100078a010

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.

Comments

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

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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