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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
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 |
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Research Division: | Chemical Sciences |
Research Group: | Physical chemistry |
Research Field: | Reaction kinetics and dynamics |
Objective Division: | Expanding Knowledge |
Objective Group: | Expanding knowledge |
Objective Field: | Expanding knowledge in the chemical sciences |
UTAS Author: | Doddridge, EW (Dr Edward Doddridge) |
UTAS Author: | Forbes, LK (Professor Larry Forbes) |
UTAS 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 |
Downloads: | 0 |
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