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

被引：175

作者：

McMullin, Claire L. ^{[1
]}

Jover, Jesus ^{[1
]}

Harvey, Jeremy N. ^{[1
]}

Fey, Natalie ^{[1
]}

机构：

[1] Univ Bristol, Sch Chem, Bristol BS8 1TS, Avon, England

来源：

DALTON TRANSACTIONS | 2010年 / 39卷 / 45期

基金：

英国工程与自然科学研究理事会;

关键词：

CROSS-COUPLING REACTIONS; OXIDATIVE ADDITION; PALLADIUM(0) COMPLEX; HALIDE-COMPLEXES; CATALYTIC CYCLE; ARYL CHLORIDES; MECHANISM; CHLOROARENES; REACTIVITY; AMINATION;

D O I：

10.1039/c0dt00778a

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

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((PBu3)-Bu-t)(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.

引用

页码：10833 / 10836

页数：4

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