卤素及三卤甲基侧取代大杂环化合物的结构和性能——Ⅱ.氧、氮、硫杂大环化合物的电子结构  

Properties and Structures of Hetero-Macrocyclic Compounds with Side Substitute of Halogen and Trihalomethyl

作　　者：李良学 邓立志[2] 陈琼[2] 

机构地区：[1]湖北荆州师院化学系,荆州434104 [2]武汉大学化学系,武汉430072

出　　处：《Chinese Journal of Structural Chemistry》2001年第1期44-48,共5页结构化学（英文）

摘　　要：用AM1方法计算了 2 0个卤素及三卤甲基侧取代氧、氮、硫杂大环化合物的电子结构。结果表明 ,这类杂环化合物分子的总能量 ,最高占据分子轨道能量 ,杂环中氧、氮、硫原子的电荷分布和空腔大小呈现出一定的规律性。The electronic structures of 20 of oxa , aza , thia macrocyclic compounds with side substitute of halogen and trihalomethyl have been calculated by use of AM1. It is shown that there appeared certain regularities of total energy, and E\-h (the energy of HOMO), charge distribution of oxygen, nitrogen, sulfur atoms in heterocyclic ring and space size in the molecules of this kind of heterocyclic compounds, These regularities imply rather strong selectivity for complexing the transition metals.\;

关 键 词：侧取代氧、氮、硫杂大环化合物 AM1 电子结构 

分 类 号：O626[理学—有机化学] O641.121[理学—化学]