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

dc.contributor.author Alexeev, Yuri
dc.contributor.author Gordon, Mark
dc.contributor.department Chemistry
dc.date 2018-02-17T08:12:23.000
dc.date.accessioned 2020-06-30T01:20:01Z
dc.date.available 2020-06-30T01:20:01Z
dc.date.copyright Wed Jan 01 00:00:00 UTC 2003
dc.date.issued 2003-08-01
dc.description.abstract <p>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.</p>
dc.description.comments <p>Reprinted (adapted) with permission from <em>Organometallics</em> 22 (2003): 4111, doi:<a href="http://dx.doi.org/10.1021/om0303350" target="_blank">10.1021/om0303350</a>. Copyright 2014 American Chemical Society.</p>
dc.format.mimetype application/pdf
dc.identifier archive/lib.dr.iastate.edu/chem_pubs/419/
dc.identifier.articleid 1423
dc.identifier.contextkey 7930323
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath chem_pubs/419
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/14875
dc.language.iso en
dc.source.bitstream archive/lib.dr.iastate.edu/chem_pubs/419/0-L_2003_Gordon_TheoreticalStudy.pdf|||Sat Jan 15 00:11:40 UTC 2022
dc.source.bitstream archive/lib.dr.iastate.edu/chem_pubs/419/2003_Gordon_TheoreticalStudy.pdf|||Sat Jan 15 00:11:41 UTC 2022
dc.source.uri 10.1021/om0303350
dc.subject.disciplines Chemistry
dc.title Theoretical Study of the Bis-Silylation Reaction of Ethylene Catalyzed by Titanium Dichloride
dc.type article
dc.type.genre article
dspace.entity.type Publication
relation.isAuthorOfPublication 1a5927c0-5a5f-440e-86e0-9da8dc6afda0
relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11
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