【摘要】 通过分子力学 /分子动力学模拟 ,获得 4种游离杯 [4]吡咯以及杯 [4]吡咯 -卤素阴离子主 -客体复合物的稳定构象 ,用偶极子模型解释了β位卤素取代对游离杯 [4]吡咯稳定构象、杯 [4]吡咯 -卤素阴离子复合物的结构及其结合能的影响 ,指出造成这些影响的主要因素是不同卤素取代导致杯 [4]吡咯的吡咯环基团偶极大小不同 .计算了不同杯 [4]吡咯与卤素阴离子的结合能 ,当杯 [4]吡咯 β位上的 H原子被卤素阴离子取代后 ,杯 [4]吡咯对阴离子的识别能力加强更多还原

【Abstract】 The calix[4]pyrroles are new heterocalixarene analogues that show interesting anion and neutral substrate binding properties. In this paper, a series of molecular mechanics and molecular dynamics simulations were performed to obtain stable conformations of four free calix[4]pyrroles and their corresponding host-guest complexes with halide anions; A dipole model was provided to explain how the substitutions by halide on β positions affected the conformations and host-guest interaction of calix[4]pyrroles. These effects was due to the difference of dipole moments in pyrroles rings. Binding energies of the calix[4]pyrrole-halide anion complexes were calculated. Replacing the β-pyrrolic hydrogens by halide atoms served, respectively, to greatly increase the anion binding affinities.更多还原