维生素C和羟基酪醇抗氧化性的理论研究  

Theoretical research on the antioxidant activity of Vitamin C and 3,4-didperoxyphenylethanol

作　　者：潘琦[1] 李代禧[1] 柴培[1] 刘立[1] 余华星[1] 刘宝林[1] 

机构地区：[1]上海理工大学食品科学与工程研究所,上海200093

出　　处：《计算机与应用化学》2015年第3期315-318,共4页Computers and Applied Chemistry

基　　金：国家自然科学基金资助项目(51076108);上海市重点学科项目(T0503;P0502);上海市自然科学基金(12ZR1420400);上海市"创新行动计划"国际科技合作项目(12430702000);上海市联盟计划项目;上海理工大学人文社会科学基金项目(14YZ092)

摘　　要：运用量子化学计算,模拟了维生素C和羟基酪醇在真空、非极性溶剂(四氯化碳)和极性溶剂(水)3种环境下发生氧化反应的机理,探究了其在3种环境下的抗氧化活性。通过分析维生素C和羟基酪醇的自由基解离焓、质子解离焓、绝热电离电位、最高占有轨道(HOMO)和最低空轨道(LUMO),我们得到维生素C的抗氧化性稍强于羟基酪醇。表现为不论在真空、极性溶剂,还是在非极性溶剂中,质子解离焓均远大于自由基解离焓,这说明二者抗氧化性的机理均为自由基反应,而且都是两个羟基同时均裂的协同反应。在不同的溶剂环境中,二者的自由基解离焓均相差不大,这表明溶剂环境的极性对于其抗氧化能的影响不大,证明维生素C和羟基酪醇是一类以自由基均裂反应为主的优良抗氧化剂。In the investigation, quantum chemical calculation by Gaussian software is used to study the antioxidant activity of 3,4-Didperoxyphenylethanol and Vitamin C in vacuum, water and CCl4. By contrasting the BDE, PDE, AIP, HOMO and LUMO of Vitamin C 3,4-Didperoxyphenylethanol in vacuum, polar solvent and non- polar solvent, the result shows that the antioxidant of Vitamin C is slightly better than 3,4-Didperoxyphenylethanol. In vacuum, polar solvent and non-polar solvent, BDE of Vitamin C and 3, 4-Didperoxyphenylethanol is much higher than PDE of them respectively. It indicates the antioxidant mechanism of 3,4-DidpeEroxyphenylethanol and Vitamin is radical hemolytic reaction and prone to two O-H bonds simultaneously broken. Their BDE in vacuum, polar solvent and non- polar solvent is slight different, which indicate that the polar of solvent have little effect on their antioxidant activity. That shows they are both better antioxidant.

关 键 词：抗氧化 自由基解离焓 质子解离焓 维生素C 羟基酪醇 

分 类 号：TQ015.9[化学工程] TP391.9[自动化与计算机技术—计算机应用技术]