Density Functional Theory Studies of Structural Deformation in Bis(alkynyl) diruthenium(III): Stronger Ru-Ru Bonding by Any Means Necessary

被引：15

作者：

Liu, Isiah Po-Chun ^{[1
]}

Ren, Tong ^{[1
]}

机构：

[1] Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA

来源：

INORGANIC CHEMISTRY | 2009年 / 48卷 / 13期

基金：

美国国家科学基金会;

关键词：

METAL-METAL BOND; PADDLEWHEEL COMPLEX; MAGNETIC-PROPERTIES; STRETCH ISOMERISM; STRING COMPLEXES; APPROXIMATION; SPECTROSCOPY; MOLECULES; ELECTROCHEMISTRY; TRANSPORT;

D O I：

10.1021/ic900795d

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Conjugated organometallic compounds diruthenium(6+) bis(alkynyl)s exhibit an unusual structure that is severely distorted from a typical D-4 paddlewheel geometry. Density functional theory calculations suggest that the distortion is driven by both the need for an enlarged highest occupied molecular orbital-lowest unoccupied molecular orbital gap and stronger Ru-Ru bonding through the formation of partial sigma and pi bonds.

引用

页码：5608 / 5610

页数：3

共 3 条

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