A theoretical model is presented, for reductive elimination in a bipalladium complex, based on the model of Ariafard et al. (2011). This reaction is of particular interest due to the novel Pd(III) intermediate. A thermo-kinetic model is proposed for this reaction scheme, and the rate laws and energy balance are given as a system of ordinary differential equations. A simplified model is then derived that only involves two key variables, so that the system can be analyzed completely in a phase plane. It is shown that kinetic oscillations do not occur, but that there are multiple steady states for the reaction. These new features are confirmed by a numerical analysis of the full model scheme. The predictions provide a mechanism to test the model and the underlying computational chemistry.

Item Type:	Refereed Article
Research Division:	Chemical Sciences
Research Group:	Theoretical and Computational Chemistry
Research Field:	Reaction Kinetics and Dynamics
Objective Division:	Expanding Knowledge
Objective Group:	Expanding Knowledge
Objective Field:	Expanding Knowledge in the Chemical Sciences
Author:	Doddridge, EW (Mr Edward Doddridge)
Author:	Forbes, LK (Professor Larry Forbes)
Author:	Yates, BF (Professor Brian Yates)
ID Code:	84195
Year Published:	2013
Deposited By:	Mathematics and Physics
Deposited On:	2013-04-30
Last Modified:	2015-02-07
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