Accurate modelling of Pd(0) + PhX oxidative addition kinetics.
نویسندگان
چکیده
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.
منابع مشابه
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ورودعنوان ژورنال:
- Dalton transactions
دوره 39 45 شماره
صفحات -
تاریخ انتشار 2010