DFT study of the reaction of quercetin with and radicals

Dhaouadi, Zoubeida; Nsangou, Mama; Garrab, N.; Anouar, El Hassane; Marakchi, K.; Lahmar, S.

doi:10.1016/j.theochem.2009.02.034

Cited by 64 publications

(45 citation statements)

References 28 publications

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“…The BDE value of C4′-OH in B-ring is lower than the OH in A-ring though the hydrogen bond exists between C4′-OH and C3′-OH. These findings are consistent with the results which are found by Dhaouadi et al [23,24]. Judging from the lowest BDE, the number of phenol hydroxyl group for each natural flavonoids and its relative energy values are obtained according to the HAT mechanism; our results are in good agreement with those obtained in the experiment [25][26][27], and we can describe the activities of the flavonoids under study in the following order: quercetin > hyperin > rutin, which are in accordance with the experimental results determined by spectrophotometric assays.…”

Section: Bde Valuessupporting

confidence: 94%

Characterization and density functional theory study of the antioxidant activity of quercetin and its sugar-containing analogues

Cai

Chen

Xie

et al. 2013

Eur Food Res Technol

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Section: Bde Valuessupporting

confidence: 94%

Characterization and density functional theory study of the antioxidant activity of quercetin and its sugar-containing analogues

Cai

Chen

Xie

et al. 2013

Eur Food Res Technol

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“…5b. 47) The proton transfer and electron transfer between Que − and HO 2 · are both uphill reactions, as shown in Fig. 5b.…”

Section: Cyclic Voltammetry Of O 2 In the Presence Of Flavonoidsmentioning

confidence: 93%

Importance of Proton-Coupled Electron Transfer from Natural Phenolic Compounds in Superoxide Scavenging

Nakayama

Uno

2015

Chem. Pharm. Bull.

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“…cellular communication [7]. The proper handling of superoxide anion radical is an essential ingredient in maintaining a proper metabolic balance [8]. The reactions of free radicals with peptides and proteins [9,10] are involved in entire classes of enzymes [11][12][13][14][15].…”

Section: Introductionmentioning

confidence: 99%

Evaluation of DFT methods to study reactions of benzene with OH radical

Scheiner

2011

Int J of Quantum Chemistry

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Several DFT methods are applied to two different reaction channels involving OH· + C 6 H 6 , and the results compared to high-level ab initio calculations. The OH· adds directly to one C atom in the first channel, first forming an encounter complex with the OH· poised above the aromatic plane. B3LYP, BH&HLYP, and MPW1K compute an accurate estimate of the overall exothermicity, while M05-2X, PBE0 and PBEPBE, overestimate this quantity to some degree. With the exceptions of PBEPBE and PBE0, the other methods produce an acceptable barrier to addition. All approaches except BH&HLYP correctly predict an exothermic H· abstraction, although PBEPBE is too exothermic. The BH&HLYP barrier to H· abstraction is too high while the MPW1K, PBE0, and B3LYP values are better, and M05-2X the best.

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DFT study of the reaction of quercetin with and radicals

Cited by 64 publications

References 28 publications

Characterization and density functional theory study of the antioxidant activity of quercetin and its sugar-containing analogues

Characterization and density functional theory study of the antioxidant activity of quercetin and its sugar-containing analogues

Importance of Proton-Coupled Electron Transfer from Natural Phenolic Compounds in Superoxide Scavenging

Evaluation of DFT methods to study reactions of benzene with OH radical

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