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Influence of geometry on reductive elimination of hydrocarbyl-palladium-carbene complexes
journal contribution
posted on 2023-05-16, 17:11 authored by Graham, DC, Cavell, KJ, Brian YatesBrian YatesThe 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.
History
Publication title
Dalton TransactionsVolume
2005Issue
6Pagination
1093-1100ISSN
1477-9226Department/School
School of Natural SciencesPublisher
Royal Soc ChemistryPlace of publication
CambridgeRepository Status
- Restricted