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硫辛酸是一种强抗氧化剂,本文运用量子化学计算,模拟了还原型硫辛酸即二氢硫辛酸(DHLA)和谷胱甘肽(GSH)在真空、水和四氯化碳3种溶剂环境中发生氧化反应的过程,来研究它们在这3种溶剂条件下的抗氧化活性。以GSH作对比,分析得出DHLA上的巯基抗氧化活性较强,且其作用机理为2个S-H键同时发生断裂。此外,通过对比分析真空和溶剂环境中的键解离焓、质子解离焓和HOMO、LUMO能级差值,发现溶剂环境极性越大,越容易发生电子转移反应:极性越小,越易发生自由基反应。
Lipoic acid is a strong anti-oxidant. In this paper, quantum chemistry calculations were carried out to simulate the effect of reduced lipoic acid (DHLA) and glutathione (GSH) in three solvent environments of vacuum, water and carbon tetrachloride In the process of oxidation reaction to study their antioxidant activity in these three solvent conditions. Compared with GSH, we found that DHLA has strong antioxidant activity on DHLA, and its mechanism is that two S-H bonds break simultaneously. In addition, by comparing the bond dissociation enthalpy, proton dissociation enthalpy and HOMO and LUMO energy levels in vacuum and solvent environment, it is found that the larger the solvent polarity, the easier the electron transfer reaction occurs: the smaller the polarity, the more Free radical reaction occurs.