Theoretical study on the clathration of modified β-cyclodextrin with trans-resveratrol

The inclusion process of modified β-cyclodextrin(β-CD) with trans-resveratrol(TR) was studied by the ONIOM(B3LYP/6-31G*:PM3) method.The following conclusions were obtained:(1) the most stable inclusion compound was got by combining the passing process and the cycling process;(2) the possible driving forces for the inclusion complexes were charge transfer and dipole-dipole interactions;(3) the hydrogen bonds played an important role in the stability of the inclusion compounds;(4) the formation of modified-β-CD inclusion compounds was predicted to be an enthalpy-driven process at the temperature of 298.15 K and 1 atm in gas phase.