Theoretical study on reaction of [(Ind*)Rh(CO)2Me]BF4 with nbd

被引：4

作者：

Bi, Siwei ^{[1
]}

Wang, Bin ^{[1
]}

Zhao, Yi ^{[1
]}

Zhang, Zhenwei ^{[1
]}

Zhu, Shufen ^{[1
]}

机构：

[1] Qufu Normal Univ, Coll Chem Sci, Shandong 273165, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 426卷 / 1-3期

基金：

中国国家自然科学基金;

关键词：

D O I：

10.1016/j.cplett.2006.05.081

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 mechanisms on the model reaction of [(Ind)Rh(CO)(2)Me]BF4 with nbd have been studied using density functional theory. Two pathways are proposed due to the rotation of indenyl group. Our results of calculations predict that the methyl migration is the rate-determining step, and that the rotation of indenyl group around the Rh-indenyl axis plays an important role in lowering the reaction barrier. Theoretical studies also reveal that this kind of reaction is favorable thermodynamically as a result of the relief of ring strain as nbd coordinating to the metal center and the chelation effect arisen from the cyclometallation. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：192 / 196

页数：5

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