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.

中文翻译：

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腐植酸抗氧化特性的理论方面

摘要

使用DGDZVP基组，通过DFT B3LYP量子化学方法计算了腐植酸结构片段与含氧氧化剂的多步顺序氧化过程的能量特性。测定了所得初级和次级自由基的活性，并提出了中和它们的有效方法。发现腐植酸的氢醌片段可有效作为氧化反应的抑制剂。提出了将有机片段引入腐殖酸结构中可以增强其抗氧化性能的有机片段。