The investigation on the band structures of the anions of Mo2S4(i-mnt)(2)(Et4N)(2) and (Et4N)(3)K[Mo2S4(i-mnt)(2)](2)[i-mnt=S2C(CN)(2-)] complexes

The anions of complexes Mo2S4(i - mnt)(2)(Et4N)(2) and (Et4N)(3)K[Mo2S4(i - mnt)(2)](2)[i - mnt = S2C(CN)(2-)] form special chains in the crystals. In this paper, their band structures have been studied by using the tight - b inding energy band method within the extended Huckel scheme. It is found th at there exist weak interactions between adjacent anions and this kind of i nteractions is the basis for the formation of the chain. The chain structur es are correlated with the semiconducting properties of the crystals. The c alculated densities of states and crystal orbital overlap populations show the charge distributions and chemical bonding properties which coincide wit h the experimental results.