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DFT prediction and experimental observation of substrate-induced catalyst decomposition in ruthenium-catalyzed olefin metathesis

, : DFT prediction and experimental observation of substrate-induced catalyst decomposition in ruthenium-catalyzed olefin metathesis. Journal of the American Chemical Society 126(44): 14332-3

Ruthenacyclobutane decomposition, involving competitive beta-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.


PMID: 15521734

DOI: 10.1021/ja0453174

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