Acta Phys. -Chim. Sin. ›› 1992, Vol. 8 ›› Issue (01): 10-17.doi: 10.3866/PKU.WHXB19920104

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The Electronic Structure of [Nd(SSCNH2)4]- A Model Anion of an Organosulphur-Coordinated Lanthanide Compled

Li Le-Min   

  1. Department of Chemistry, Peking University, Beijing 100871
  • Received:1990-08-09 Revised:1990-12-24 Published:1992-02-15
  • Contact: Li Le-Min

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.

Key words: Organosulfur-coordinated lanthanide complexes, Electronic structure, Chemical bonding