Reaction of molecular oxygen with an NHC-coordinated Pd0 complex:: Computational insights and experimental implications

被引：75

作者：

Popp, Brian V. ^{[1
]}

Wendlandt, Johanna E. ^{[1
]}

Landis, Clark R. ^{[1
]}

Stahl, Shannon S. ^{[1
]}

机构：

[1] Univ Wisconsin, Dept Chem, Madison, WI 53706 USA

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2007年 / 46卷 / 04期

关键词：

density functional calculations; N-heterocyclic carbenes; O-O activation; oxidation; palladium;

D O I：

10.1002/anie.200603667

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

O2 activation: Computational studies of the reaction of O 2 with an [(NHC)2Pd0] (NHC = N-heterocyclic carbene) complex reveal an unexpectedly small driving force for formation of a PdII(η2-O2) product. This result led to experimental demonstration of reversible O2 coordination to the (NHC)2Pd center. Computational analysis of the reaction coordinate reveals that O2 reacts with Pd0 through a stepwise mechanism involving an η1-O2 transition state. (Chemical Equation Presented). © 2007 Wiley-VCH Verlag GmbH & Co. KGaA.

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页码：601 / 604

页数：4

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