| 立方烷型四核IB族金属-钨簇合物电子结构的从头算研究 |
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| 引用本文： | 李俊钱,章永凡,吴立明,黄尊行,周立新,卢绍芳. 立方烷型四核IB族金属-钨簇合物电子结构的从头算研究[J]. 结构化学, 1997, 0(6) |
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| 作者姓名： | 李俊钱 章永凡 吴立明 黄尊行 周立新 卢绍芳 |
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| 作者单位： | 福州大学化学系!福州，350002，福州大学化学系!福州，350002，福州大学化学系!福州，350002，福州大学化学系!福州，350002，福州大学化学系!福州，350002，中国科学院福建物质结构研究所!福州，350002 |
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| 摘 要： | 采用从头算方法和自然成键轨道分析对双核鹤硫簇合物[W2S4（SH2）2]2-和立方烷型四核异金属鸽硫簇合物W2MM’（SH2）2（PH3）Cu2,Ag2,CuAg）的电子结构进行研究。研究结果表明，钨簇合物与相簇合物具有相似的电子结构特征，金属原子间均存在不同程度的直接成键和通过桥原子或端原子的明显的多中心d-pπ键，还讨论了这种多中心镇对于簇加成反应及簇合物稳定性的影响。
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| 关 键 词： | 钨硫簇合物 多中心d-pπ键 密度泛函 成簇反应 |
Ab initio Studies of Electronic Structures in Cubane-like Tetranuclear Mixed-metal Tungsten Clusters |
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| LI Jun-Qian, ZHANG Yong-Fan, WU Li-Min, HUANG Zun-Xing, ZHOU Li-Xin. Ab initio Studies of Electronic Structures in Cubane-like Tetranuclear Mixed-metal Tungsten Clusters[J]. Chinese Journal of Structural Chemistry, 1997, 0(6) |
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| Authors: | LI Jun-Qian ZHANG Yong-Fan WU Li-Min HUANG Zun-Xing ZHOU Li-Xin |
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| Abstract: | Using ab initio method and natural bond analyses, the electronic structures of dinucleartungsten cluster [W2S4 (SH2 )2]- and the cubane-like tetranuclear mixed-metal clusters W2MM'(SH2), (PH3), (M, M' =Cu, Ag) have been studied. It is shown that the tungsten clusters aresimilar to the molybdenum clusters. Except for the metal-metal direct interactions, the metalmetal bonding can be strengthened by the multi-centered d-pπ bondings, which exist among themetal and bridging (or terminal) sulfur atoms. The nature of multi-center d-pff bondings andtheir effects on the stability and reactivities in [2 + 1 + 1] addition reactions of the clusters arediscussed. |
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| Keywords: | tungsten sulfur clusters multi-centered d-pπ bonding density functional mechanism of cluster formation |
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