Abstract: By supramolecular self-assembling, 1,6-diphenyl-1,3,5-hexatriene（DPH） can form nanotubes with β-,γ-cyclodextrins, respectively, but not with α-cyclodextrin. Molecular mechanic (MM) calculations and molecular dynamic (MD) simulations were performed to predict the theoretical models of these nanotubes both under neutral and alkaline conditions. The analyses of host-guest interactions and hydrogen bonding indicate that the absence of intermolecular hydrogen bond is the main factor which leads to the nanotube’s breaking down under alkaline condition. Moreover, the calculated results show that the cavity ofα-cyclodextrin is too narrow to form nanotubes with DPH.

Key words: Cyclodextrins, Nanotube, Supramolecule, Molecular modeling