Electronic structure of ruthenium cumulene complexes [Cl(PH3)4RuCnH2]+ (n=1-8) and of their reduced states.: Bonding and properties of the cationic, neutral, and anionic series with respect to the cumulenic chain length

被引：43

作者：

Auger, N

Touchard, D

Rigaut, S

Halet, JF

Saillard, JY ^{[1
]}

机构：

[1] Univ Rennes 1, Inst Chim Rennes, Chim Solide & Inorgan Mol Lab, UMR 6511, F-35042 Rennes, France

[2] Univ Rennes 1, Inst Chim Rennes, Lab Chim Coordinat & Catalyse, UMR 6509, F-35042 Rennes, France

来源：

ORGANOMETALLICS | 2003年 / 22卷 / 08期

关键词：

D O I：

10.1021/om020543c

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

DFT calculations have been performed on the [Cl(PH3)4RuCnH2]+, Cl(PH3)4RuCnH2, and [Cl(PH3)4RuCnH2]- (n = 1 - 8) series. Analysis of their optimized geometries and electronic structures allows complete rationalization of their bonding, thermodynamic stability, and reactivity. The theoretical results are in full agreement with the available experimental data on related ruthenium cumulene compounds.

引用

页码：1638 / 1644

页数：7

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