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用CNDO/2法计算了二[2-(邻羟苄叉胺基)酚]二(Ⅱ)铁双核铁(Ⅱ)配合物分子片模型的电子结构,研究了该配合物中平面结构单元与结晶水的相互作用。几何结构优化结果表明,结晶水与平面结构单元之间存在3种可能相对取向,“伞式”模型最稳定;这3种相互作用导致体系能级移动,并出现新的能级结构;从原子定域态密度分析看到,这种定域相互作用主要在结晶水分子和平面结构单元中的氧原子之间,具有最近邻相互作用的特征。
The electronic structure of the iron (II) complex of di [2- (o-hydroxybenzylideneamino) phenol] bis (iron (II)) complex has been calculated by CNDO / 2 method. Crystal water interaction. The geometric structure optimization results show that there are three possible relative orientations between the crystal water and the planar structure unit, and the “umbrella” model is the most stable. These three interactions lead to the energy level shift of the system and a new energy level structure appears. The localized density of states shows that this localized interaction is mainly between oxygen atoms in crystal water molecules and planar structural units, and has the characteristics of nearest neighbor interaction.