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采用分子力学和量子化学从头计算方法 ,研究了不同结构茶多酚 (Greenteapolyphenol,GTP)抗氧化活性的构效关系。计算结果表明 ,茶多酚类的抗氧化活性与其释放活泼氢生成苯氧自由基的能力有关 ,活性大小与O H间的Mulliken集居数、前线轨道能量、反应终态能量下降量及苯氧自由基稳定性有关。
The structure-activity relationship of antioxidative activities of different structures of green tea polyphenols (GTP) was studied by ab initio method of molecular mechanics and quantum chemistry. The calculated results show that the antioxidant activity of tea polyphenols is related to its ability of releasing active hydrogen to generate phenoxy radicals. The Mulliken population, the orbital energy, the decrease of final energy of reaction and the phenoxy free radical Base stability related.