Literature DB >> 20963224

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

Claire L McMullin1, Jesús Jover, Jeremy N Harvey, Natalie Fey.   

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(P(t)Bu(3))(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). The calculated activation free energies agree near-quantitatively with experimentally observed rate constants.

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Year:  2010        PMID： 20963224     DOI： 10.1039/c0dt00778a

Source DB:  PubMed          Journal:  Dalton Trans        ISSN： 1477-9226            Impact factor:   4.390


  18 in total

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8.  Transmetallation versus β-hydride elimination: the role of 1,4-benzoquinone in chelation-controlled arylation reactions with arylboronic acids.

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