Abstract:

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.

Key words: β-cyclodextrin; trans-resveratrol; inclusion compound