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Relevance of cis- and trans-dichloride Ru intermediates in Grubbs-II olefin metathesis catalysis (H2IMesCl2Ru=CHR).

作者信息

Benitez Diego, Tkatchouk Ekaterina, Goddard William A

机构信息

Materials and Process Simulation Center (139-74), California Institute of Technology, Pasadena, California 91125, USA.

出版信息

Chem Commun (Camb). 2008 Dec 14(46):6194-6. doi: 10.1039/b815665d. Epub 2008 Oct 23.

DOI:10.1039/b815665d
PMID:19082117
Abstract

Using density functional theory with the B3LYP and M06 functionals, we show conclusively that the (H(2)IMes)(Cl)(2)Ru 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.

摘要

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