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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 Yates
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.

History

Publication title

Dalton Transactions

Volume

2005

Issue

6

Pagination

1093-1100

ISSN

1477-9226

Department/School

School of Natural Sciences

Publisher

Royal Soc Chemistry

Place of publication

Cambridge

Repository Status

  • Restricted

Socio-economic Objectives

Expanding knowledge in the chemical sciences

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