| 簇电荷对金属—金属键影响的量子化学研究 |
| QUANTUM CHEMICAL STUDIES ON EFFECT OF CLUSTER CHARGES ON METAL-METAL BONDS |
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| 摘要: 在探讨过渡金属原子簇化合物的金属——金属键的本质时,簇电荷的影响已引起人们的注意。簇电荷对金属——金属键的作用比较复杂,其中有价电子的成键效应和金属原子氧化数变化所产生的电荷效应。 |
| 关键词: 簇电荷 量子化学研究 |
| 基金项目: |
| Abstract: The electronic structure of the following dinuclear cluster compounds[Mo2(SO4)4]4-,3-, (Tc2Cl3)3-,2-,Ru2(O2CMe)4(C4H8O)2,[Ru2(O2CMe)4]1+,[Re2(O2CMe)4(H2O)2]0,1+,[Re2Cl4(PMe2Ph)4]0,1,2+ are calculated by using the modified MAD-SCCO-EHMO method. The effect of the different cluster charge on the metal-metal bonds of the clusters is discussed by comparing the Mtilliken overlap population between the atoms in the clusters with different charges. It is shown that the bonding effect and charge effect on the metal-metal bonds of these clusters are given from the variance of the cluster charges. The charge effect is due to the contraction of the metal atomic orbitals and the increase of the interaction between the metal atoms and their ligands. The influence of the different cluster charges on the metal-metal distances was discussed by comparing the direction and relative values of these two effects. The results agree with the experiments. |
| Keywords: cluster charge quantum chemical study |
| 投稿时间：1985-12-29 |
| 摘要点击次数: 1477 |
| 全文下载次数: 1589 |
| 陈志达,林振阳,刘春万.簇电荷对金属—金属键影响的量子化学研究[J].无机化学学报,1986,2(4):98-101. |
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