| 含氯希土单酞菁配合物的分子构型及其电子结构 |
| STUDY ON MOLECULAR CONFIGURATION AND ELECTRONIC STRUCTURE OF Ln(Ⅲ)PcCl COMPLEXES |
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| 摘要: 本文用INDO方法研究了含氯希土单酞菁配合物-Ln(Ⅲ)PcCl的几何构型及其电子结构。结果表明,在LnPcCl中,Ln位于酞菁平面外的中心轴上。LnPcCl具有符合4n+2规则的π型电子结构特点。对于不同希土,十六轮烯型骨架电子结构及其π分子轨道能级分布基本相似。4f能级随原子序数变化呈现两个极大。低空π*轨道中间镶嵌着若干以5d、6p等为主体成分的分子轨道。金属原子的电荷值主要取决于5d轨道上的电子密度。中希土与配体键的共价性大于轻、重希土的。在共价成键中,5d轨道的贡献是主要的,6p和6s次之,4f轨道基本上是定域的,而且重希土的定域性比轻希土的更高些。 |
| 关键词: 希土 酞菁配合物 分子构型 电子结构 化学键 |
| 基金项目: |
| Abstract: The geometric configurations and electronic structures of Ln(Ⅲ)PcCl complexes have been studied by INDO calculation. The results show that Ln(Ⅲ) ions are located at the axes of the phthalocyanine planes. LnPcCl has a character of it electronic structure that obeys the rule of "4n + 2". The electronic structure and π MO level distribution of 16-annulene framo are essentially similar for various rare earth elements. The change of Ln 4f levels sliows two maxima as atomic number of rare earth elements increases. Some antibonding MOs in which constituents of 5d, 6p and 6s are dominant inserted in lower vacant π* MOs. The charge on metal atom for the complexes depends on valent electron density of its 5d orbitals. The covalency of bond between Ln and ligand in the complexes of medium rare earths is larger than that of light and heavy ones. The covalent bonding is mainly due to the participation of 5d, and a lesser extent, 6p and 6s. The 4f orbitals are essentially localized. The delocalizability of 4f orbitals of light rare earth element is larger than that of heavy one. |
| Keywords: rave earth phthalocyanine complex molecular configuration electronic structure chemical bond |
| 投稿时间：1986-01-27 |
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| 李振祥,倪嘉缵,徐光宪,黎乐民.含氯希土单酞菁配合物的分子构型及其电子结构[J].无机化学学报,1986,2(2):8-13. |
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