中文摘要：

应用分子力学／分子动力学模拟方法研究了4种带状修饰的杯[4]吡咯对卤素阴离子的识别作用．模拟结果表明，加入带状修饰链和调节链长可以增强对某种特殊卤素阴离子的识别，在这个过程中，卤素阴离子与杯[4]吡咯NH上的氢形成的多氢键使主体分子与阴离子形成稳定复合物，同时带状修饰链通过改变杯吡咯空腔大小影响主体分子与卤素阴离子的氢键相互作用，从而调节了对不同阴离子的识别能力．

英文摘要：

Anion-binding chemistry has emerged in recent years as one of the most intensely explored areas of supramolecular chemistry. The binding of different halide anions to four strapped calix [ 4 ] pyrroles was studied by means of molecular mechanics and molecular dynamics simulations methods. The results indicate that the anion binding ability of calix [ 4 ] pyrrole-type systems could be effectively tuned by modifying the length and nature of the bridging straps. In this process, it was the most stable conformation upon anion binding due to the formation of four NH-halide hydrogen bond, simultaneity, the difference of cavity by modifying straps adapted themselves to different halide anion.