The Effects of the Solvents on the Macrocyclic Structures: From Rigid Pillararene to Flexible Crown Ether

The differences in the macrocyclic structures lead to different flexibilities, and yet effect of solvents on conformations is not clear so far. In this work, four representational molecules (pillar[5]arene, p-tert-butyl calix[6]arene, benzylic amide macrocycle dibenzo-18-crown-6) three with distinct polarity have been studied by all-atom molecular dynamics simulations. structural features macrocycles indicate that are related formation hydrogen bonds. For pillar[5]arene, dibenzo-18-crown-6, cannot form intramolecular bonds, major contributing factor conformations. contrast, determinates calix[6]arene. Furthermore, slight fluctuations will result tremendous change bonds intermolecular between solvents. current theoretical studies serve as a basis for chemistry valuable efficient design molecules.