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单核金属夹心化合物和双核三环戊二烯夹心化合物Ni_2Cp_3~+的合成、结构及其量子化学计算已有多人作过研究。但是,迄今尚很少见到讨论单核与双核夹心化合物的成键图象。本文以NiCp_2和Ni_2Cp_3~+的CNDO计算为例,对比讨论了它们的电子结构。这对于了解它们的成键图象是颇有益处的。单核夹心化合物NiCp_2的磁矩μ为2.86 B.M.,其基态为三重态,因此对它进行了S=1的开壳层UHF计算。双核三层夹心配离子[Ni_2Cp_3]~+具有34个配位体价π电子和金属d电子(π~6d~8Dπ~6d~8π~6),基态是单重态,为反磁性配离子,对它施行了S=O的闭壳层SCF计算。计算中所用的几何数据是:对于Cp~-选用rcc=1.43 A,rcH=1.08 A,而对NiCp_2选用
Synthesis, structure and quantum chemistry calculation of single-core metal sandwich compound and binuclear tricyclopentadiene sandwich compound Ni2Cp3 ~ + have been studied by many people. However, it has been seldom seen until now that bond-forming images of mononuclear and binuclear sandwich compounds have been discussed. Taking the calculation of CNDO of NiCp_2 and Ni_2Cp_3 ~ + as an example, their electronic structures are discussed in comparison. This is quite good for understanding their keyed images. The magnetic moment μ of the single-core sandwich compound NiCp_2 is 2.86 B.M., and its ground state is triplet state, so it was calculated by open-shell UHF with S = 1. The binuclear three-layer sandwich ion [Ni_2Cp_3] ~ + has 34 ligand valence π electrons and metal d electrons (π ~ 6d ~ 8Dπ ~ 6d ~ 8π ~ 6). The ground state is singlet state, The closed-shell SCF calculation of S = O was performed on it. The geometric data used in the calculations are: For Cp ~ - choose rcc = 1.43 A, rcH = 1.08 A, and for NiCp_2