Theoretical study on conformational conversion of cyclohexane inside two cylindrical molecular capsules

The conformational conversion mechanisms of cyclohexanes encapsulated within two molecular capsules were investigated by using AM1 semiempirical method and density functional methods. The influences of the inner phase of the capsules on the cyclohexane guest conformational conversion were discussed by analyzing the computed results. It was found that the two molecular capsules can accommodate cyclohexane guest inside their cavities but with distinct orientations. The encapsulated cyclohexanes will undergo the same conversion processes as those of free ones. The conversion frequency between the encapsulated chair and twist-boat forms can be modulated by the host-guest interactions and hydrogen bonds at the middle of the capsules.