| 酚酸抗氧化活性的理论计算 |
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| 引用本文： | 陈莹,徐抗震,宋纪蓉,黄洁,聂威.酚酸抗氧化活性的理论计算[J].食品科学,2011,32(9):36-39. |
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| 作者姓名： | 陈莹 徐抗震 宋纪蓉 黄洁 聂威 |
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| 作者单位： | 西北大学食品科学与工程系 |
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| 摘 要： | 对没食子酸、咖啡酸、原儿茶酸、香草酸、阿魏酸5种酚酸类化合物进行量子化学研究。通过分子几何构型优化和能量计算，获得几种化合物分子的优化结构、前线轨道能级、O－H解离焓(BDE)和电离势(IP)。结果表明5种酚酸化合物抗氧化性能基本都源于分子中酚羟基的脱氢能力及苯环上邻、对位取代基的影响。在非极性溶剂中，5种酚酸的抗氧化活性为：咖啡酸＞没食子酸＞阿魏酸＞原儿茶酸＞香草酸；在极性溶剂中，5种酚酸的抗氧化活性为：没食子酸＞咖啡酸＞阿魏酸＞原儿茶酸＞香草酸。计算结果与实际抗氧化性能一致。
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| 关 键 词： | 酚酸 抗氧化活性 量化计算 |
Theoretical Study on Antioxidant Activity of Five Phenolic Acids |
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| CHEN Ying,XU Kang-zhen,SONG Ji-rong,HUANG Jie,NIE Wei.Theoretical Study on Antioxidant Activity of Five Phenolic Acids[J].Food Science,2011,32(9):36-39. |
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| Authors: | CHEN Ying XU Kang-zhen SONG Ji-rong HUANG Jie NIE Wei |
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| Affiliation: | Department of Food Science and Engineering, Northwest University, Xi’an 710069, China |
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| Abstract: | Quantum chemical studies of five kinds of phenolic antioxidants,such as gallic acid,caffeic acid,protocatechuic acid,vanillic acid and ferulic acid were reported.Based on the optimization of molecular geometry and energy calculation,optimal structures,frontier orbital energies,dissociation enthalpies(BDE) and hydroxyl ionization potential(IP) were achieved.The results showed that antioxidant properties of five phenolic acids derived from dehydrogenation capacity of hydroxyl group from phenolic acids and the... |
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| Keywords: | phenolic acid antioxidant activity quantitative calculation |
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