A DFT study on the effect of hydrogen bonding on the reaction of a μ-benzoquinone diruthenium complex with acetylene

被引：4

作者：

Yuan, Xiangai ^{[1
]}

Bi, Siwei ^{[1
]}

Ding, Yangjun ^{[1
]}

Liu, Lingjun ^{[1
]}

Sun, Min ^{[1
]}

Dong, Dongdong ^{[1
]}

机构：

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

来源：

JOURNAL OF ORGANOMETALLIC CHEMISTRY | 2010年 / 695卷 / 04期

关键词：

Hydrogen bonding; Diruthenium complex; Acetylene; C-H BONDS; OXIDATIVE ADDITION; ACTIVATION; ETHYLENE; RHODIUM; RUTHENIUM; CHEMISTRY; INSERTION; IRIDIUM; ALKENES;

D O I：

10.1016/j.jorganchem.2009.11.016

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

A DFT study was carried out to investigate the reaction mechanisms of a model mu-benzoquinone diruthenium complex {CpRu(mu-H)}(2)(mu-eta(2):eta(2)-C6H4O2), derived from the experimental compound {Cp*Ru(mu-H)}(2)(mu-eta(2):eta(2)-C6H3RO2) (R = H or R = Me, Cp* = eta(5)-C5Me5), with acetylene both in aprotic and protic solvents. Results of calculations show that the influence of the solvent methanol on the reaction is mainly on the step of acetylene coordination. Enhanced hydrogen bonding is the reason for acceleration of the reaction in protic solvent, which is supported by NBO charge analysis. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：552 / 557

页数：6

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