Influence of chelate substituents on the structure and spin state of unsaturated [N(SiMe2CH2PtBu2)2]Ru-X

被引：16

作者：

Yang, Xiaofan ^{[1
]}

Walstrom, Amy ^{[1
]}

Tsvetkov, Nikolay ^{[1
]}

Pink, Maren ^{[1
]}

Caulton, Kenneth G. ^{[1
]}

机构：

[1] Indiana Univ, Dept Chem, Bloomington, IN 47405 USA

来源：

INORGANIC CHEMISTRY | 2007年 / 46卷 / 11期

关键词：

D O I：

10.1021/ic070283x

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Density functional theory calculations on the conformational preferences in the two fused five-membered rings of anionic N(SiR2CH2PR'(2))(2) chelated to RuX+ are compared to several experimental structures (X = halide). The calculations consider the structures of both singlet and triplet states and reveal that both the four Bu-t groups and the crowded juncture (N(SiMe2)(2)) of the two rings must be included computationally to understand the observed structures. Computational experiments with different substituents R and R' show the reality of N -> Ru pi donation. The cases where X = H and CH3 are also studied.

引用

页码：4612 / 4616

页数：5

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