Abstract: In this paper, the energy and electronic structure of the flavanol compounds including afzelechin(AC),catechin(CC)and gallocatechin(GC) have been calculated by using molecular mechanics and quantum chemistry methods. The structure stabilitiesof flavanol compounds isomers and reactive activities of phenolic hydroxyl of flavanol compounds have been discussed. The energychange and electronic structure change in the reactive process of the flavanol compounds dehydrogenation oxidation produced freeradicals and like-quinones compounds have been calculated. Based on the calculation results, the antioxidative activities sequenceof flavanol compounds have been explained. According to energy, electronic structure and reactive activities of flavanol compoundsthe theoretical expositions have been provided.

Key words: flavanol compounds, antioxidative activities, QSAR