DFT Prediction and Experimental Observation of Substrate-Induced Catalyst Decomposition in Ruthenium-Catalyzed Olefin Metathesis

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Abstract
Ruthenacyclobutane decomposition, involving competitive β-hydride transfer to Ru and reductive olefin elimination during ruthenium-catalyzed olefin metathesis, is predicted by density functional theory calculations and experimentally confirmed by propene and butene formation during degenerate Ru-methylidene-catalyzed metathesis of ethylene. The results provide new focus on the nature of ruthenium metathesis catalyst decomposition under catalytic conditions.