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Antioxidant vs . pro‐oxidant activities of quercetin in aqueous phase: A Density Functional Theory study
Author(s) -
Thao Tran Hoang Dieu,
Dung Vo Thi Ngoc,
Dao Duy Quang
Publication year - 2019
Publication title -
vietnam journal of chemistry
Language(s) - English
Resource type - Journals
eISSN - 2572-8288
pISSN - 0866-7144
DOI - 10.1002/vjch.201900085
Subject(s) - chemistry , antioxidant , density functional theory , bond dissociation energy , enthalpy , dissociation (chemistry) , gibbs free energy , chelation , quercetin , proton affinity , inorganic chemistry , redox , ion , medicinal chemistry , computational chemistry , organic chemistry , protonation , thermodynamics , physics
The antioxidant potential of quercetin (Quer) has been investigated for its radical scavenging activity and Cu(II) ion chelating one. Two intrinsic reactivities including bond dissociation enthalpy (BDE) and proton affinity (PA) were systematically calculated in water at the M05‐2X/6‐311++G(d,p) level of theory. All possible hydrated Quer–Cu(II) complexes were also performed to consider its indirect antioxidant activity via the meal ion chelation capacity. Furthermore, reaction enthalpies as well as Gibbs free energies of reactions between Quer‐Cu(II) complexes with O 2 •‐ and ascorbate anion (Asc ‐ ) in forming corresponding Quer‐Cu(I) ones have also been investigated to draw the larger picture on reduction potential of Cu(II)to Cu(I) ions which may involve in Fenton‐like reactions leading to HO • radical formation.