C-H activation at a cationic platinum (II) center: A quantum chemical investigation

被引：31

作者：

Heiberg, H

Swang, O

Ryan, OB

Gropen, O

机构：

[1] SINTEF Appl Chem, Dept Hydrocarbon Proc Chem, N-0314 Oslo, Norway

[2] Univ Tromso, Dept Chem, N-9037 Tromso, Norway

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1999年 / 103卷 / 48期

关键词：

D O I：

10.1021/jp992484v

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The elementary steps of a recently reported methane activation reaction involving a platinum complex with a bidentate nitrogen ligand have been investigated using quantum chemical methods based on density functional theory. Our findings support a reaction mechanism involving formation of a sigma-complex followed by oxidative addition.

引用

页码：10004 / 10008

页数：5

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