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本文详细研究了络阴离子{Nd[SSCN(C_2H_5)_2]_4}~-的简化模型[Nd(SSCNH_2)_4]~-的电子结构和化学键合情况。从对键能的贡献看,钕和硫原子之间的结合主要是离子性的,但从电荷的重新分布看,应该认为共价结合对成键有一定贡献。σ键起主要作用,对Nd—S和Nd—S′键来说,π键级只有σ键级的1/5～1/6。根据计算结果分析了为什么至今只合成了很少几种有机硫配位镧系络合物而存在大量稳定无机复合镧系硫化物的原因。建议了几种合成稳定的有机硫配位镧系络合物的可能途径。
In this paper, the electronic structure and chemical bonding of the simplified model [Nd (SSCNH_2) _4] ~ of the complex anion {Nd [SSCN (C_2H_5) _2] _4} From the contribution of bond energy, the binding between neodymium and sulfur atoms is mainly ionic, but from the redistribution of charges, it should be considered that the covalent bond contributes to the bond formation. The σ bond plays a major role. For the Nd-S and Nd-S ’bonds, the π bond is only 1/5 to 1/6 of the σ bond. According to the calculation results, we have analyzed why there are only a few organosulfur coordination lanthanide complexes so far, and a large amount of stable inorganic complex lanthanide sulfide exists. Several possible approaches to the synthesis of stable organosulfur-coordinated lanthanide complexes have been suggested.