Browsing by Subject "AIM bonding analysis"
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Antioxidant and antimalarial properties of butein and homobutein based on their ability to chelate iron (II and III) cations: a DFT study in vacuo and in solution
(Springer, 2016)A theoretical study on the antioxidant and antimalarial properties of butein and homobutein has been performed by considering their Fe2+ and Fe3+ chelation ability. In order to elucidate the origin of the antioxidant and ... -
Antioxidant Properties of Kanakugiol Revealed Through the Hydrogen Atom Transfer, Electron Transfer and M2+ (M2+=Cu(II) or Co(II) Ion) Coordination Ability Mechanisms. A DFT Study In Vacuo and in Solution
(Springer Verlag, 2015)DFT studies on the conformational and antioxidant properties of kanakugiol were performed to investigate factors that contribute to its conformational preferences and to elucidate its antioxidant properties and mechanisms. ...