摘要
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。
Using the CNDO/2 method, the electronic structure of molecular fragment models for a binuclear ferrous complex Fe2(C13H9NO2)2.2H2O has been calculated. The interaction between its planar structure unit and crystal water has been also studied. It is entirely possible that there are three different orientations of water molecule from the results of geometry optimization. The 'umbrella' orientation of water is the most stable one of those we have researched. The interaction has resulted in the energy level shifts and the new structure below fermi energy Ef. By comparing with the local density of states (LDOS) of related atoms it is shown that such interaction, which is mainly localized between water molecule and oxygen atoms in the planar structure unit, has the nearest neighbour character. These calculated results have been compared with some experimental ones reasonably.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1989年第4期396-400,共5页
Chemical Journal of Chinese Universities
基金
国家教育委员会科学基金
关键词
铁配合物
分子片模型
电子结构
Fe_2(C_(13)H_9NO_2)_2·2H_2O complex, Molecular fragment model, Electronic structure, CNDO/2 calculation, Density of states
