杯[4]吡咯在不同溶液中的分子动力学模拟研究

Molecular Dynamics Simulation of Calix[4]pyrrole in Different Solutions

运用分子动力学 (MD)模拟方法对杯 [4]吡咯与不同溶剂之间的相互作用能、杯 [4]吡咯在不同溶液中的构象变化以及杯 [4]吡咯与溶剂分子之间的氢键相互作用进行了计算研究 .模拟发现 ,杯 [4]吡咯与不同溶剂间的相互作用能受溶剂分子偶极矩和杯 [4]吡咯 -溶剂分子间氢键相互作用影响 .杯 [4]吡咯在不同溶液中的构象发生翻转的主导因素是杯 [4]吡咯与溶剂分子间形成氢键相互作用 ,溶剂分子的偶极矩不是杯 [4]吡咯发生构象转化的主要因素 .

The interaction between calix[4]pyrrole and different solvents, conformational interconversion of calix[4]pyrrole in different solutions and hydrogen bond interaction between calix[4]pyrrole and solvent molecules were investigated by a series of MD simulation. The interaction between calix[4]pyrrole and solvents is affected by the dipole moment of solvent molecules and the hydrogen bond interaction between calix[4]pyrrole and solvents. The formation of hydrogen bond between calix[4]pyrrole and solvents is the main factor for conformational intercoversion, and the dipole moment of solvent molecule is not important in the conformational intercoversion.