Theoretical calculations have been performed to predict the antioxidant property of phenolic compounds extracted from Artocarpus altilis. The O H bond dissociation enthalpy (BDE), ionizationenergy (IE), and proton dissociation enthalpy (PDE) of the phenolic compounds have been computed. The ONIOM(ROB3LYP/6-311++ G(2df, 2p): PM6) method is able to provide reliable evaluation forthe BDE(O H) in phenolic compounds. An important property of antioxidants is determined via theBDE( O H) of those compounds extracted from A. altilis. Based on the BDE(O H), compound 12 is considered as a potential antioxidant with the estimated BDE value of 77.3 kcal/mol in the gas phase. (C) 2014 Elsevier B.V. All rights reserved.