Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

8-2003

Journal or Book Title

Organometallics

Volume

22

Issue

20

First Page

4111

Last Page

4117

DOI

10.1021/om0303350

Abstract

Titanium dichloride was investigated as a potential catalyst for the bis-silylation reaction of ethylene with hexachlorodisilane. Ab initio electronic structure calculations at the restricted Hartree−Fock (RHF), density functional (DFT), second-order perturbation (MP2), and couple cluster (CCSD) levels of theory were used to find optimized structures, saddle points, and minimum-energy paths that connect them. The reaction was found to have a net zero barrier at the DFT, MP2, and CCSD levels of theory. Dynamic correlation is found to be important for this reaction.

Comments

Reprinted (adapted) with permission from Organometallics 22 (2003): 4111, doi:10.1021/om0303350. Copyright 2014 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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