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Chemical kinetics of a bipalladium complex

Citation

Doddridge, EW and Forbes, LK and Yates, BF, Chemical kinetics of a bipalladium complex, Journal of Physical Chemistry A, 117, (3) pp. 541-549. ISSN 1089-5639 (2013) [Refereed Article]

Copyright Statement

Copyright 2012 American Chemical Society

DOI: doi:10.1021/jp310368g

Abstract

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 Details

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:2017-10-25
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