【摘要】 用AM1方法计算了 1 0个卤素及三卤甲基侧取代氧、氮、硫杂十六员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 它们对于络合过渡金属具有较强的选择性更多还原

【Abstract】 The electronic structures of 10 of 16_ora_, aza, thia-macrocyclic compounds with side substitute of halogen and trihalomethyl have been calculated by means of AM1 It is shown that htere appeared certain regularities of total energy, and Eh(the energy of HOMO)in the molecules of this kind of heterocyclic compounds, charge distribution of oxygen, nitrogen, sulfur atoms in heterocyclic ring and space size These regula rities imply rather strong selectivity for complexing the transition metals更多还原