ArticleBeilstein journal of organic chemistry2018
The influence of the cationic carbenes on the initiation kinetics of ruthenium-based metathesis catalysts; a DFT study.
Article in Beilstein journal of organic chemistry, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed.
- Olefin Metathesis Catalyzed by a Hoveyda-Grubbs-like Complex Chelated to Bis(2-mercaptoimidazolyl) Methane: A Predictive DFT Study.The journal of physical chemistry. A · 2022Article
- Impact of the Carbene Derivative Charge on the Decomposition Rates of Hoveyda-Grubbs-like Metathesis Catalysts.The journal of physical chemistry. A · 2020Article
- Rate-Limiting Steps in the Intramolecular C-H Activation of Ruthenium N-Heterocyclic Carbene Complexes.The journal of physical chemistry. A · 2020Article
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3 authors.
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Abstract
Cationic carbenes are a relatively new and rare group of ancillary ligands, which have shown their superior activity in a number of challenging catalytic reactions. In ruthenium-based metathesis catalysis they are often used as ammonium tags, to provide water-soluble, environment-friendly catalysts. In this work we performed computational studies on three cationic carbenes with the formal positive charge located at different distances from the carbene carbon. We show that the predicted initiation rates of Grubbs, indenylidene, and Hoveyda-Grubbs-like complexes incorporating these carbenes show little variance and are similar to initiation rates of standard Grubbs, indenylidene, and Hoveyda-Grubbs catalysts. In all investigated cases the partial charge of the carbene carbon atom is similar, resulting in comparable C
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