高等学校化学学报

高等学校化学学报 ›› 1989, Vol. 10 ›› Issue (1): 56.

• 研究论文 • 上一篇    下一篇

[Fe4S4Cl4-n(S2CNEt2)n]2-(n=0,1,2,4)原子簇的电子结构研究

郭纯孝, 徐吉庆, 魏洤   

  1. 吉林大学化学系
  • 收稿日期:1987-06-23 出版日期:1989-01-24 发布日期:1989-01-24
  • 基金资助:

    国家自然科学基金

Studies on Electronie Structures of Cluster Compounds [Fe4S4Cl4-n(S2CNEt2)n)2-(n=0, 1, 2, 4)

Guo Chunxiao, Xu Jiqing, Wei Quan   

  1. Department of Chemistry, Jilin University, Changchun
  • Received:1987-06-23 Online:1989-01-24 Published:1989-01-24

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摘要： 用CNDO/2(s,p,d)方法研究了类立方烷系列Fe-S簇合物[Fe4S4Cl4-n(S2CNEt2)n]2-(n=0,1,2,4)的电子结构。得出[S2CN(Et)2]-螯合配位Fe4S42+簇合物中存在两类不同价态铁原子的结论;骨架Fe4S42+中μ3-S电子是非定域化的,同Mssbauer谱测定结果一致。讨论了簇合物Fe-Fe之间的成键作用、螫合配体的作用和氧化还原性质。

关键词: Fe-S簇合物, CNDO/2, 电子结构

Abstract: The electronic structures of cubane-like series Fe-Scluster compounds [Fe4S4Cl4-n(S2CNEt2)n]2-(n=0,1,2,4) have been studied by using CNDO/2 method. The bonding between Fe atoms, the effect of chelating ligands (S2CNEt2)-on the electronic structures, and the oxidizing-reducing properties of these cluster compounds have been discussed.The following results have been obtained: There are two types of Fe atoms of different valence states in the cluster compounds with (S2CNEt2)-ligands, and the electrons of μ3-S, are delocalized in [Fe4S4]2+frameworks. These results are in agreement with that of Mossbauer spectra exactly.

Key words: Fe-S clusters, CNDO/2, Electron structure

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