Campus Units

Chemistry

Document Type

Article

Publication Version

Submitted Manuscript

Publication Date

10-1998

Journal or Book Title

Journal of the American Chemical Society

Volume

120

Issue

44

First Page

11432

Last Page

11435

DOI

10.1021/ja980943k

Abstract

The mechanisms for the hydrolysis of SiHCl3 to form HSi(OH)3 and the condensations of SiH3OH and HSi(OH)3 are studied by using ab initio electronic structure methods including electron correlation via second and fourth order perturbation theory and coupled cluster calculations. In the gas phase, the barrier heights for the hydrolysis and silanol condensation reactions are quite high, ranging from 20 to 30 kcal/mol. The barrier for the condensation of HSi(OH)3 is much smaller as a result of hydrogen bond stabilization of the transition state. Addition of just one extra water molecule is sufficient to reduce the calculated barriers to very small values or zero.

Comments

Reprinted (adapted) with permission from Journal of the American Chemical Society 1120 (1998): 11432, doi:10.1021/ja980943k. Copyright 1998 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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