title: Chemical kinetics of a bipalladium complex.
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.
authors.affiliation: School of Mathematics and Physics, University of Tasmania, Private Bag 37, Hobart, Tasmania 7001, Australia. Edward.Doddridge@magd.ox.ac.uk
authors.forename: Edward W
authors.initials: EW
authors.lastname: Doddridge
authors.forename: Larry K
authors.initials: LK
authors.lastname: Forbes
authors.forename: Brian F
authors.initials: BF
authors.lastname: Yates
mesh_terms: D007700:Kinetics; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000737:chemistry*; D010165:Palladium / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D009942:Organometallic Compounds; D010165:Palladium