CAJ | 학술논문

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。
류신산시일충강항양화제，본문운용양자화학계산，모의료환원형류신산즉이경류신산(DHLA)화곡광감태(GSH)재진공、수화사록화탄3충용제배경중발생양화반응적과정，래연구타문재저3충용제조건하적항양화활성。이GSH작대비，분석득출DHLA상적구기항양화활성교강，차기작용궤리위2개S-H건동시발생단렬。차외，통과대비분석진공화용제배경중적건해리함、질자해리함화 HOMO、LUMO 능급차치，발현용제배경겁성월대，월용역발생전자전이반응；겁성월소，월역발생자유기반응。
Dihydrolipoic is a strong antioxidant. In current research, quantum chemical calculation was used to investigate the antioxidant activity of DHLA and GSH in vacuum, water and CCl4 by means of the molecular simulation. Compared with GSH, the result showed that the antioxidant activity of DHLA is stronger. And the antioxidant mechanism of DHLA is the two S-H bonds simultaneously broken. Through the comparison with bond dissociation enthalpy, proton dissociation enthalpy and the gap of HOMO and LUMO energy in different solvents, the antioxidant mechanism prefers to the electron transfer reaction when the polarity of the solvent increased and it prefers to the sulfur radical reaction when the polarity of the solvent decreased.