In this article, we have applied a DFT method employing the M06-2X functional to the study

2-aminophenol and 3-aminophenol. The O–H BDE and the IP have been computed both in

the gas phase and in solution. On ...

mechanisms for the antioxidant activities have been presented and analyzed. According to bond dissociation enthalpy (BDE) and ionization potential (IP) values, hydrogen atom transfer (HAT) mechanism is a more reasonable path for antioxidant activity...