Theoretical Aspects of the Antioxidant Properties of Humic Acids

Yarkova T. A.; Gyulmaliev A. M.

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Theoretical Aspects of the Antioxidant Properties of Humic Acids

机译：腐殖酸抗氧化特性的理论方面

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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.

机译：使用DGDZVP基础设定的DFT B3LYP量子化学方法计算含氧氧化剂的含氧氧化剂结构片段的多步序列氧化过程的能量特性。确定所得初级和二次自由基的活性，提出了它们中和的有效方法。发现腐殖酸的氢醌片段作为氧化反应的抑制剂是有效的。有机碎片引入其进入腐殖酸的结构可以增强其抗氧化性能。

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《Solid Fuel Chemistry》 |2021年第4期|236-243|共8页
作者
Yarkova T. A.; Gyulmaliev A. M.;
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作者单位

Plekhanov Russian Univ Econ Moscow 117997 Russia;

Russian Acad Sci Topchiev Inst Petrochem Synth Moscow 119071 Russia;

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原文格式 PDF
正文语种 eng
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关键词
humic acids; oxidants and antioxidants; quantum chemical calculations;

机译：腐殖酸;氧化剂和抗氧化剂;量子化学计算;

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Theoretical Aspects of the Antioxidant Properties of Humic Acids

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