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Issue 45, 2010
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Accurate modelling of Pd(0) + PhX oxidative addition kinetics

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Abstract

We have used dispersion-corrected DFT (DFT-D) together with solvation to examine possible mechanisms for reaction of PhX (X = Cl, Br, I) with Pd(PtBu3)2 and compare our results to recently published kinetic data (F. Barrios-Landeros, B. P. Carrow and J. F. Hartwig, J. Am. Chem. Soc., 2009, 131, 8141–8154).1 The calculated activation free energies agree near-quantitatively with experimentally observed rate constants.

Graphical abstract: Accurate modelling of Pd(0) + PhX oxidative addition kinetics

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Supplementary files

Article information


Submitted
02 Jul 2010
Accepted
24 Sep 2010
First published
20 Oct 2010

Dalton Trans., 2010,39, 10833-10836
Article type
Communication

Accurate modelling of Pd(0) + PhX oxidative addition kinetics

C. L. McMullin, J. Jover, J. N. Harvey and N. Fey, Dalton Trans., 2010, 39, 10833
DOI: 10.1039/C0DT00778A

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