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

Abstract

Abstract: The electronic structures of cubane-like series Fe-Scluster compounds [Fe₄S₄Cl_4-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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Guo Chunxiao, Xu Jiqing, Wei Quan . Studies on Electronie Structures of Cluster Compounds [Fe₄S₄Cl_4-n(S₂CNEt₂)_n)^2-(n=0, 1, 2, 4)[J]. Chem. J. Chinese Universities, 1989, 10(1): 56.

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Studies on Electronie Structures of Cluster Compounds [Fe₄S₄Cl_4-n(S₂CNEt₂)_n)^2-(n=0, 1, 2, 4)

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