[Nd(SSCNH_2)_4]^-的电子结构——一种有机硫配位镧系络合物的模型阴离子(英文)  

THE ELECTRONIC STRUCTURE OF [Nd(SSCNH_2)_4]^-A MODEL ANION OF AN ORGANOSULPHUR-COORDINATED LANTHANIDE COMPLEX

作　　者：黎乐民[1] 

机构地区：[1]北京大学化学系,北京100871

出　　处：《物理化学学报》1992年第1期10-17,共8页Acta Physico-Chimica Sinica

基　　金：Supported by The National Science Foundation of China

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。The electronic structure and chemical bonding of [Nd(SSCNH_2)_4]^-,a simplified model of complex anion {Nd[SSCN(C_2H_5)_2]_4}^-, havebeen studied in detail. In view of the contribution to the bindingenergy, it may be inferred that the binding between Nd and S atomsis mainly ionic in character, but the covalent binding must be con-sidered contributing to the bond formation to a certain extent, takingaccount of the charge redistribution. For the Nd-S and Nd-S′ bonds,the sigma-bonding plays the main role, the bond order of the pibonds is only 1/5 to 1/6 of that of the sigma bonds. The reason whyonly a very few of organosulfur-coordinated lanthanide compoundshave been synthesized while there exist a great number of stableinorganic composite sulfides of lanthanides has been analyzed basedon the calculation results. Several possible approaches have beensuggested to synthesize stable organosulfur-coordinated lanthanidecompounds.

关 键 词：钕络合物 有机硫 电子结构 化学键 

分 类 号：O614.335[理学—无机化学]