卤素及三卤甲基侧取代氮、硫杂冠化合物的电子结构

用ＡＭ１ 方法计算了２０ 个卤素及三卤甲基侧取代氮、硫杂冠化合物分子的电子结构。结果表明，这类杂冠化合物分子的总能量，最高占据分子轨道能量，杂冠醚环中氧、氮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。

Electronic Structures of Nitrogen,Sulfur Heterocrown Ethers Compounds with Side Substitute of Halogen and Trihalomethyl

The electronic structures of 20 nitrogen, sulfur heterocrown ether compounds with side substitute of halogen and trihalomethyl have been calculated by means of AM1. It is shown that there appeared certain regularities of total energy, and E-h (the energy of HOMO) in the molecules of this kind of heterocrown ethers compounds, charge distribution of oxygen, nitrogen atoms in heterocrown ethers cycle and space size. These regularities imply rather strong selectivity for complexing the transition metals.;