Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

6-1995

Journal or Book Title

Organometallics

Volume

14

Issue

6

First Page

2664

Last Page

2671

DOI

10.1021/om00006a012

Abstract

The potential energy surface (PES) for the reaction of the silaformyl anion (HSiO-) with C02 was studied in detail using ab initio electronic structure theory. The calculated PES, using fourth-order perturbation theory (MP4) energies with the 6-311++G(d,p) basis set, obtained at MP2/6-31++G(d,p) geometries, shows that there are two important (low-energy) paths leading to different products, Si0 + HC02- and HSi02- + C02. There are, in addition, two paths that correspond to oxygen exchanges. All four of these paths lie below the initial reactants, HSiO- + C02. The calculated potential energy surface is in good agreement with the available experimental data.

Comments

Reprinted (adapted) with permission from Organometallics 14 (1995): 2664, doi:10.1021/om00006a012. Copyright 1995 American Chemical Society

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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