Potential Energy Surface of the Reaction of the Silaformyl Anion and CO2

Thumbnail Image
Supplemental Files
Date
1995-06-01
Authors
Shimizu, Hideaki
Damrauer, Robert
O'Hair, Richard
Major Professor
Advisor
Committee Member
Journal Title
Journal ISSN
Volume Title
Publisher
Authors
Person
Research Projects
Organizational Units
Organizational Unit
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).

History
The Department of Chemistry was founded in 1880.

Dates of Existence
1880-present

Related Units

Journal Issue
Is Version Of
Versions
Series
Department
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

Description
Keywords
Citation
DOI
Subject Categories
Copyright
Sun Jan 01 00:00:00 UTC 1995
Collections