title: DFT prediction and experimental observation of substrate-induced catalyst decomposition in ruthenium-catalyzed olefin metathesis.
abstract: 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.
authors.affiliation: Sasol Technology (Pty), Ltd., R&D Division, 1 Klasie Havenga Road, Sasolburg 9570, South Africa. werner.jansevanrensburg@sasol.com
authors.forename: Werner
authors.initials: W
authors.lastname: Janse van Rensburg
authors.forename: Petrus J
authors.initials: PJ
authors.lastname: Steynberg
authors.forename: Wolfgang H
authors.initials: WH
authors.lastname: Meyer
authors.forename: Megan M
authors.initials: MM
authors.lastname: Kirk
authors.forename: Grant S
authors.initials: GS
authors.lastname: Forman