Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

12-1996

Journal or Book Title

Organometallics

Volume

15

Issue

25

First Page

5391

Last Page

5398

DOI

10.1021/om9607309

Abstract

Using ab initio unrestricted Hartree−Fock, restricted open-shell Hartree−Fock, and fourth-order perturbation theory methods, 13 minima on the Si2CH4+ potential energy surface have been calculated including ion−molecule complexes, Si−H and C−H insertion products, and other Si2CH4+ isomers. The transition states connecting those isomers have been located and the minimum energy paths have been traced from isomer to isomer. The Si2CH4+ potential energy surface has been studied theoretically using ab initiounrestricted Hartree−Fock, restricted open shell Hartree−Fock, and fourth-order perturbation theories. In addition to the formation of ion−molecule complexes, several rearrangements to other isomers are possible. The transition states connecting the isomers have been determined, and the minimum energy paths have been traced from isomer to isomer via the connecting transition states.

Comments

Reprinted (adapted) with permission from Organometallics 15 (1996): 5391, doi:10.1021/om9607309. Copyright 1996 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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