Density functional theory study of palladium-catalyzed aryl-nitrogen and aryl-oxygen bond formation

被引：34

作者：

Cundari, TR ^{[1
]}

Deng, J ^{[1
]}

机构：

[1] Univ N Texas, Dept Chem, Denton, TX 76203 USA

来源：

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY | 2005年 / 18卷 / 05期

关键词：

amination; palladium; density functional theory; effective core potential; organic synthesis;

D O I：

10.1002/poc.889

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

A density functional theory study of the kinetics and thermodynamics of Pd-phosphine-catalyzed heteroatom bond formation ArX + REHn ->[PD]ArE(H)(n-1)R + HX was carried out. Individual steps in the catalytic cycle-ArX oxidative addition, REHn coordination, HX loss and ArE(H)(n-1)R reductive elimination and beta-hydride elimination-were investigated. The effects of modification of the ligand (PH3 versus PMe3) leaving group (X = Cl versus X = Br), heteroatom substrate (REHn = H2O and NH3), aryl (Ar = phenyl, p-cyanophenyl, p-aminophenyl, pyridyl) and metal coordination number (Pd(PH3) versus Pd(PH3)(2)) were investigated. Copyright (c) 2004 John Wiley & Sons, Ltd.

引用

页码：417 / 425

页数：9

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