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Relevance of cis- and trans-dichloride Ru intermediates in Grubbs-II olefin metathesis catalysis (H(2)IMesCl(2)Ru=CHR)

Benitez, Diego and Tkatchouk, Ekaterina and Goddard, William A., III (2008) Relevance of cis- and trans-dichloride Ru intermediates in Grubbs-II olefin metathesis catalysis (H(2)IMesCl(2)Ru=CHR). Chemical Communications, 2008 (46). pp. 6194-6196. ISSN 1359-7345. https://resolver.caltech.edu/CaltechAUTHORS:BENcc08

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Abstract

Using density functional theory with the B3LYP and M06 functionals, we show conclusively that the (H2IMes)(Cl)2Ru olefin metathesis mechanism is bottom-bound with the chlorides remaining trans throughout the reaction, thus attempts to effect diastereo- and enantioselectivity should focus on manipulations that maintain the trans-dichloro Ru geometry.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1039/b815665dDOIUNSPECIFIED
ORCID:
AuthorORCID
Goddard, William A., III0000-0003-0097-5716
Additional Information:This journal is © The Royal Society of Chemistry 2008. Received (in Cambridge, UK) 8th September 2008, Accepted 2nd October 2008. First published on the web 23rd October 2008. Electronic supplementary information (ESI) available: Thermodynamic properties and coordinates of all structures. See DOI: 10.1039/b815665d
Issue or Number:46
Record Number:CaltechAUTHORS:BENcc08
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:BENcc08
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:12940
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:11 Jan 2009 05:51
Last Modified:26 Nov 2019 11:15

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