A Definitive Answer to a Bonding Quandary? The Role of One-Electron Resonance Structures in the Bonding of a {Cu3S2}3+ Core

被引：23

作者：

Berry, John F. ^{[1
]}

机构：

[1] Univ Wisconsin, Dept Chem, Madison, WI 53706 USA

来源：

CHEMISTRY-A EUROPEAN JOURNAL | 2010年 / 16卷 / 09期

关键词：

bond theory; cluster compounds; copper; density functional calculations; sulfur; TRANSITION-METAL-COMPLEXES; EXCHANGE COUPLING-CONSTANTS; DISULFIDE RADICAL-ANIONS; AUXILIARY BASIS-SETS; CORRELATION-ENERGY; AQUEOUS-SOLUTION; REDUCTION; APPROXIMATION; CLUSTER; DESIGN;

D O I：

10.1002/chem.200902324

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

(Chemical Equation Presented) Does the complex contain an S-S bond? This question has been recently debated by Alvarez, who claims that there is no S-S bond, and Mealli and Hoffmann, who claim there is an S-S bond. Here, these two opposing view-points are reconciled by an in-between alternative for the electronic structure that is supported by DFT calculations and the available experimental data. The compound (see picture) is described as the first that has been recognized to contain the unusual S23- ion, having a three-electron sulfur-sulfur σ bond and an S-S bond order of 0.5. © 2010 Wiley-VCH Verlag GmbH & Co. KGaA.

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页码：2719 / 2724

页数：6

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