Abstract
The energy characteristics of multistep sequential oxidation processes of the structural fragments of humic acids with oxygen-containing oxidants were calculated by the DFT B3LYP quantum chemical method using the DGDZVP basis set. The activity of the resulting primary and secondary radicals was determined, and effective ways of their neutralization were proposed. It was found that the hydroquinone fragments of humic acids are effective as inhibitors of oxidation reactions. Organic fragments the introduction of which into the structure of humic acids can enhance their antioxidant properties were proposed.
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Yarkova, T.A., Gyul’maliev, A.M. Theoretical Aspects of the Antioxidant Properties of Humic Acids. Solid Fuel Chem. 55, 236–243 (2021). https://doi.org/10.3103/S0361521921040091
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DOI: https://doi.org/10.3103/S0361521921040091