| 铼(Ⅲ)三核氯化物[Re3(μ2-Cl)3Cl6+n]n-的电子结构与化学键 |
| ELECTRONIC STRUCTURE AND CHEMICAL BONDING IN TRIRHENIUM CLUSTER ANIONS (Re3Cl9+n)n- |
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| 摘要: 本文用EHMO法计算铼(Ⅲ)三核氯化物[Re3(μ2—Cl)3Cl6+n)n-(n=0,1,2,3,)的分子轨道系数,能级相关图和占据轨道成分。结果表明,Re-Re之间的成键数都是2,铼原子的成键价轨道数有8和9两种情况。应用(nxcπ)结构规则分析这一系列分子的结构与成键能力,得到的结论与理论结果以及实验事实一致。讨论了Re3Cl9与平面配位氯原子的结合形式。 |
| 关键词: 铼电子结构 化学键 |
| 基金项目: 中国科学院科学基金资助课题 |
| Abstract: The electronic structure and chemical bonding in the trirhenium cluster anions (Re3Cl9+n)n- (n=0,1,2,3) have been investigated by EHMO method. Their energy level diagrams are shown in Fig.2,3 and 5. Fig.4 is a schematic diagram of some molecular orbitals in Re3Cl9. It may be seen from Table 3 that there are three do and three dπ bonding orbitals between rhenium atoms in Re3Cl10-,Re3Cl112- and Re3Cl123- corresponding to a doubly bonded trirhenium skeleton as expected by the (nxcπ) rule (see Table 4) and also in conformity to the experimental bond distances. |
| Keywords: rhenium electronic structure chemical bonding |
| 投稿时间：1984-07-04 |
| 摘要点击次数: 2190 |
| 全文下载次数: 1876 |
| 陈志达,徐光宪.铼(Ⅲ)三核氯化物[Re3(μ2-Cl)3Cl6+n]n-的电子结构与化学键[J].无机化学学报,1985,1(1):1-12. |
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