期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 113, 期 29, 页码 8394-8400出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp903144q
关键词
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资金
- Grant Agency of the Czech Republic [203/09/118]
- Spanish MICINN [AP2005-2997]
The recently proposed methodology known as the analysis of domain-averaged Fermi holes was applied to reveal the nature and peculiarity of metal-metal bonding interactions in two recently reported complexes with an ultrashort, presumably quintuple Cr-Cr bond. The results of the analysis straightforwardly confirm the considerable reduction of the Cr-Cr bond order resulting from depletion of the electron density from one of the electron pairs involved in the metal-metal bonding. Because of this depletion, the Cr-Cr bond can be best classified as the effective quadruple bond, with the contribution of another weak component corresponding to the antiferromagnetic coupling of electrons in one of the available delta-electron pairs.
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