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Influence of geometry on reductive elimination of hydrocarbyl-palladium-carbene complexes
Citation
Graham, DC and Cavell, KJ and Yates, BF, Influence of geometry on reductive elimination of hydrocarbyl-palladium-carbene complexes, Dalton Transactions, 2005, (6) pp. 1093-1100. ISSN 1477-9226 (2005) [Refereed Article]
DOI: doi:10.1039/b417111j
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 EEact. At carbene twist angles approaching 0° however, relief of the increased steric strain provides a considerable driving force for the decomposition reaction. © The Royal Society of Chemistry 2005.
Item Details
Item Type: | Refereed Article |
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Research Division: | Chemical Sciences |
Research Group: | Inorganic chemistry |
Research Field: | Transition metal chemistry |
Objective Division: | Expanding Knowledge |
Objective Group: | Expanding knowledge |
Objective Field: | Expanding knowledge in the chemical sciences |
UTAS Author: | Graham, DC (Dr David Graham) |
UTAS Author: | Cavell, KJ (Professor Kingsley Cavell) |
UTAS Author: | Yates, BF (Professor Brian Yates) |
ID Code: | 36393 |
Year Published: | 2005 |
Web of Science® Times Cited: | 44 |
Deposited By: | Chemistry |
Deposited On: | 2005-08-01 |
Last Modified: | 2012-03-05 |
Downloads: | 0 |
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