Title: Ligand rotation distinguishes first- and second-generation ruthenium metathesis catalysts
Authors : Adlhart, Christian
Chen, Peter
Published in : Angewandte Chemie - International Edition
Volume(Issue) : 41
Issue : 23
Pages : 4484
Pages to: 4487
Publisher / Ed. Institution : Wiley
Issue Date: 2-Dec-2002
License (according to publishing contract) : Licence according to publishing contract
Type of review: Peer review (Publication)
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 [(Cy3P)2(Cl2)Ru:CHPh] contg. two phosphines, the rotation of the phosphane ligand with threefold symmetry is the rate-detg. step. Second-generation catalyst 2 in which an N-heterocyclic carbene ligand replaces one phosphine, is more active: the rotation step is not required as the carbene ligand has twofold symmetry. Combined QM/MM calcns. confirm the results of earlier exptl. investigations.
Departement: Life Sciences und Facility Management
Organisational Unit: Institute of Chemistry and Biotechnology (ICBT)
Publication type: Article in scientific Journal
DOI : 10.1002/1521-3773(20021202)41:23<4484::AID-ANIE4484>3.0.CO;2-Q
ISSN: 1433-7851
URI: https://digitalcollection.zhaw.ch/handle/11475/2096
Appears in Collections:Publikationen Life Sciences und Facility Management

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