Publication type: Article in scientific journal
Type of review: Peer review (publication)
Title: Ligand rotation distinguishes first- and second-generation ruthenium metathesis catalysts
Authors: Adlhart, Christian
Chen, Peter
DOI: 10.1002/1521-3773(20021202)41:23<4484::AID-ANIE4484>3.0.CO;2-Q
Published in: Angewandte Chemie: International Edition
Volume(Issue): 41
Issue: 23
Pages: 4484
Pages to: 4487
Issue Date: 2-Dec-2002
Publisher / Ed. Institution: Wiley
ISSN: 1433-7851
Language: English
Subjects: Force-field calculations; Theoretical chemistry; Density-functional calculations; Homogeneous catalysis
Subject (DDC): 660: Chemical engineering
Abstract: 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.
Fulltext version: Published version
License (according to publishing contract): Licence according to publishing contract
Departement: Life Sciences and Facility Management
Organisational Unit: Institute of Chemistry and Biotechnology (ICBT)
Appears in Collections:Publikationen Life Sciences und Facility Management

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