引用本文:
黎乐民. [Nd(SSCNH2)4]-的电子结构 一种有机硫配位镧系络合物的模型阴离子[J]. 物理化学学报,
1992, 8(01): 10-17.
doi:
10.3866/PKU.WHXB19920104
Citation: Li Le-Min. The Electronic Structure of [Nd(SSCNH2)4]- A Model Anion of an Organosulphur-Coordinated Lanthanide Compled[J]. Acta Physico-Chimica Sinica, 1992, 8(01): 10-17. doi: 10.3866/PKU.WHXB19920104
Citation: Li Le-Min. The Electronic Structure of [Nd(SSCNH2)4]- A Model Anion of an Organosulphur-Coordinated Lanthanide Compled[J]. Acta Physico-Chimica Sinica, 1992, 8(01): 10-17. doi: 10.3866/PKU.WHXB19920104
[Nd(SSCNH2)4]-的电子结构 一种有机硫配位镧系络合物的模型阴离子
摘要:
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。
English
The Electronic Structure of [Nd(SSCNH2)4]- A Model Anion of an Organosulphur-Coordinated Lanthanide Compled
Abstract:
The electronic structure and chemical bonding of [Nd(SSCNH_2)_4]~-, a simplified model of complex anion {Nd[SSCN(C_2H_5)_2]_4}~-, have been studied in detail. In view of the contribution to the binding energy, it may be inferred that the binding between Nd and S atoms is mainly ionic in character, but the covalent binding must be con-sidered contributing to the bond formation to a certain extent, taking account of the charge redistribution. For the Nd-S and Nd-S′ bonds, the sigma-bonding plays the main role, the bond order of the pi bonds is only 1/5 to 1/6 of that of the sigma bonds. The reason why only a very few of organosulfur-coordinated lanthanide compounds have been synthesized while there exist a great number of stable inorganic composite sulfides of lanthanides has been analyzed based on the calculation results. Several possible approaches have been suggested to synthesize stable organosulfur-coordinated lanthanide compounds.
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