Please use this identifier to cite or link to this item: https://hdl.handle.net/2440/34917
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Type: Journal article
Title: Influence of geometry on reductive elimination of hydrocarbyl-palladium-carbene complexes
Author: Graham, David Carl
Cavell, Kingsley J.
Yates, Brian F.
Citation: Dalton Transactions, 2005; 6:1093-1100
Publisher: Royal Society of Chemistry
Issue Date: 2005
ISSN: 1477-9226
School/Discipline: School of Chemistry and Physics : Chemistry
Statement of
Responsibility: 
David C. Graham, Kingsley J. Cavell and Brian F. Yates
Abstract: The 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.
Rights: © The Royal Society of Chemistry 2005
DOI: 10.1039/b417111j
Appears in Collections:Chemistry publications

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