A mechanistic investigation on the C-C bond cleavage of R-CN by cationic Rh(III) and Ir(III)

被引：3

作者：

Zhao, Yanyun ^{[1
]}

Cheng, Xueli ^{[1
]}

Li, Liqing ^{[1
]}

Li, Zhen ^{[1
]}

机构：

[1] Taishan Univ, Dept Chem & Environm Sci, Tai An 271021, Shandong, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2010年 / 941卷 / 1-3期

关键词：

Cyclic catalysis; Reaction mechanism; Ir3+; Rh3+; EFFECTIVE CORE POTENTIALS; MOLECULAR CALCULATIONS; COMPLEXES; CYANIDES; ACETONITRILE; ACTIVATION; CHEMISTRY; PALLADIUM; SILYL; ARYL;

D O I：

10.1016/j.theochem.2009.11.003

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：

Using Gaussian98 program package, the catalytic reaction mechanisms of the C-C bond cleavage of R-CN catalyzed by cationic Rh(III) and Ir(III) were investigated extensively with the density functional theory method at B3LYP level. The reaction mechanisms were elucidated and we found than the catalytic ability of Rh(III) is better in this catalytic cycle. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：66 / 70

页数：5

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