Accurate modelling of Pd(0) + PhX oxidative addition kinetics |
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| Authors: | McMullin Claire L Jover Jesús Harvey Jeremy N Fey Natalie |
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| Affiliation: | School of Chemistry, University of Bristol, Cantock's Close, Bristol, UK BS8 1TS. |
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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(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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