| 含μ_3－S准平面型四核钴簇合物的化学键性质 |
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| 引用本文： | 王银桂,林银钟,廖代伟,林连堂. 含μ_3－S准平面型四核钴簇合物的化学键性质[J]. 结构化学, 1996, 0(2) |
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| 作者姓名： | 王银桂 林银钟 廖代伟 林连堂 |
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| 作者单位： | 厦门大学化学系 |
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| 基金项目： | 国家自然科学基金,结构化学国家重点实验室资助 |
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| 摘 要： | 具有６４个价电子的含μ_３－Ｓ的平面型四核钴簇合物是偏离通常的电子计数规则。为探索其簇骼化学键特性，我们采用量子化学的ＣＮＤＯ／２－ＬＭＯ方法计算其电子结构。结果表明，μ_３－Ｓ分别与三个钴原子形成三个双中心键，近似平面型的四个钴原子的ｐ轨道形成两个ｐ－π共轭分子轨道，６４个价电子均处于成键轨道上。
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| 关 键 词： | 簇骼分子轨道，共轭π键，电子计数 |
The Properties of Chemical Bonds of the Cluster-compounds with μ_3-S and Quasi-plane-quarternary-nuclear-cobalt |
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| Wang Yin-Gui,Lin Ying-Zhong,Liao Dai-Wei,Lin Lian-Tang. The Properties of Chemical Bonds of the Cluster-compounds with μ_3-S and Quasi-plane-quarternary-nuclear-cobalt[J]. Chinese Journal of Structural Chemistry, 1996, 0(2) |
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| Authors: | Wang Yin-Gui Lin Ying-Zhong Liao Dai-Wei Lin Lian-Tang |
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| Abstract: | The cluster-compounds,including 64 valence electrons,with μ_3-S and quasi-plane-quarternary-nuclear-Co do not follow the general rule of electron count.To investigate the properties of chemical bonds of the cluster-frame,their electronic structures were calculated with quantum chemical method, CADO/2-LMO.The results indicated that the μ_3-S formed three double-center bonds with three cobalt atoms,respectively.The p orbits of four cobalt atoms with approximate plane type formed two p-π conjugate molecular orbits in which all 64 valence electrons distributed on the binding molecular orbits. |
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| Keywords: | molecular orbital of cluster-frame conjugate π-bond electron count |
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