Accurate modelling of Pd(0) + PhX oxidative addition kinetics.
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.
School of Chemistry, University of Bristol, Cantock's Close, Bristol, UK BS8 1TS.
Claire L
CL
McMullin
Jesús
J
Jover
Jeremy N
JN
Harvey
Natalie
N
Fey
D006219:Halogens / Q000737:chemistry*; D007700:Kinetics; D008956:Models, Chemical; D010084:Oxidation-Reduction; D010165:Palladium / Q000737:chemistry*; D011789:Quantum Theory; D012997:Solvents / Q000737:chemistry; D013816:Thermodynamics
D006219:Halogens; D012997:Solvents; D010165:Palladium