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dc.contributor.authorGraham, David Carlen
dc.contributor.authorCavell, Kingsley J.en
dc.contributor.authorYates, Brian F.en
dc.identifier.citationDalton Transactions, 2005; 6:1093-1100en
dc.description.abstractThe influence of spectator ligand bite angle and the twist angle of the carbene on the reductive elimination of N-heterocyclic carbenes (NHCs) from palladium bis-phosphine complexes has been investigated using density functional theory. The spectator bite angle was found to have a significant influence on both the activation energy (Eact) and the enthalpy of reaction. Widening of the bite angle was found to lower Eact and increase the enthalpy of reaction. In contrast, rotation of the carbene with respect to the PdL2 plane was found to have little influence on Eact. At carbene twist angles approaching 0° however, relief of the increased steric strain provides a considerable driving force for the decomposition reaction.en
dc.description.statementofresponsibilityDavid C. Graham, Kingsley J. Cavell and Brian F. Yatesen
dc.publisherRoyal Society of Chemistryen
dc.rights© The Royal Society of Chemistry 2005en
dc.titleInfluence of geometry on reductive elimination of hydrocarbyl-palladium-carbene complexesen
dc.typeJournal articleen
dc.contributor.schoolSchool of Chemistry and Physics : Chemistryen
Appears in Collections:Chemistry publications

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