Ligand Rotation Distinguishes First- and Second-Generation Ruthenium Metathesis Catalysts

QM/MM provides a new twist: In olefin metathesis with first‐generation Ru catalyst 1, the rotation of the phosphane ligand with threefold symmetry is the rate‐determining step. Second‐generation catalyst 2 is more active: the rotation step is not required as the carbene ligand has twofold symmetry....

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Vydáno v:Angewandte Chemie International Edition Ročník 41; číslo 23; s. 4484 - 4487
Hlavní autoři: Adlhart, Christian, Chen, Peter
Médium: Journal Article
Jazyk:angličtina
Vydáno: Weinheim WILEY-VCH Verlag 02.12.2002
WILEY‐VCH Verlag
Témata:
density-functional calculations
force-field calculations
homogeneous catalysis
metathesis
theoretical chemistry
ISSN:1433-7851, 1521-3773
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Shrnutí:QM/MM provides a new twist: In olefin metathesis with first‐generation Ru catalyst 1, the rotation of the phosphane ligand with threefold symmetry is the rate‐determining step. Second‐generation catalyst 2 is more active: the rotation step is not required as the carbene ligand has twofold symmetry. Combined QM/MM calculations confirm the results of earlier experimental investigations.
Bibliografie:We acknowledge helpful discussions with Professor U. Röthlisberger and Dr. A. Magistrato in implementing QM/MM calculations in our group. This project was supported by the Swiss National Science Foundation and the Research Commission of the ETH Zürich.
ArticleID:ANIE4484
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ObjectType-Article-1
SourceType-Scholarly Journals-1
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content type line 23
ISSN:1433-7851
1521-3773
DOI:10.1002/1521-3773(20021202)41:23<4484::AID-ANIE4484>3.0.CO;2-Q