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。它们对于络合过渡金属具有较强的选择性 The electronic structures of 20 halogen and trihalomethyl side-substituted oxygen, nitrogen and sulfur heterocycles were calculated by the AM1 method. The results show that the total energy, the highest occupied molecular orbital energy, the charge distribution of oxygen, nitrogen and sulfur atoms in the heterocyclic ring and the size of the cavity show a certain regularity. They are more selective for complexing transition metals