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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。
INDO method was used to study the geometrical configuration and electronic structure of the complex-Ln (III) PcCl with chloro-free earth monophthalocyanine. The results show that in LnPcCl, Ln is located on the central axis of the phthalocyanine plane. LnPcCl has the π-type electronic structure in line with the 4n + 2 rule. For different relics, the electronic structures of hexene skeletons and the distribution of π molecular orbital energy levels are basically similar. 4f level changes with the atomic number presents two great. Low-altitude π ~ * track inlaid with a number of 5d, 6p as the main component of the molecular orbit. The charge of a metal atom depends mainly on the electron density on the 5d orbit. The covalent bond between the middle earth and the ligand is bigger than light and heavy. In covalent bonding, the contribution of 5d orbits is dominant, followed by 6p and 6s, orbits of 4f are essentially localized, and heavy reefs are more localized than lighter ones.