Theoretical Study of the Bis-Silylation Reaction of Ethylene Catalyzed by Titanium Dichloride

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2003-08-01
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Alexeev, Yuri
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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).

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The Department of Chemistry was founded in 1880.

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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.

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

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Wed Jan 01 00:00:00 UTC 2003
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