The DOI matches its Crossref record; 34 of the 34 references it cites were found in a registry or an index.
Mechanism of Ruthenium-Catalyzed Olefin Metathesis Reactions from a Theoretical Perspective
Abstract
This paper presents a density functional theory study of the ruthenium-catalyzed olefin metathesis reactions. The ligand binding energy has been calculated in the first generation of Grubbs-type (PCy3)2Cl2Ru=CHPh (pre)catalyst, as well as in the heteroleptic (pre)catalytic systems in which a N-heterocyclic carbene, NHC, ligand substitutes a single phosphine. In agreement with experiments PCy3 coordinates more strongly to Ru in the heteroleptic (pre)catalysts than in the Grubbs-type (pre)catalyst. Moreover, ethene coordination and insertion into the Ru-alkylidene bond in the above-mentioned systems, as well as in the Hofmann type catalytic system with a cis-coordinated phosphane ligand, has been studied. The calculated insertion barrier for the NHC systems are lower than that of the (PCy3)2Cl2Ru=CHPh system. This is consistent with the higher activity experimentally observed for the NHC-based system.
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Metadata
- Authors
- Cavallo, L.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2002-07-01
- Volume
- 124
- Issue
- 30
- Pages
- 8965-8973
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2046985407
- Cited by
- 261
- References
- 34
- FWCI
- 10.51
- Type
- journal article
- Language
- en
- Open access
- closed
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