Published December 14, 2008
| Published + Supplemental Material
Journal Article
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Relevance of cis- and trans-dichloride Ru intermediates in Grubbs-II olefin metathesis catalysis (H(2)IMesCl(2)Ru=CHR)
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.
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/b815665dAttached Files
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Supplemental Material - BENcc08supp.pdf
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Additional details
- Eprint ID
- 12940
- Resolver ID
- CaltechAUTHORS:BENcc08
- Created
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2009-01-11Created from EPrint's datestamp field
- Updated
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2021-11-08Created from EPrint's last_modified field