【摘要】 运用密度泛函理论(DFT)B3LYP方法对柯因、高良姜素、山奈酚、桑色素、槲皮素及杨梅酮这6种典型黄酮类化合物进行结构优化及单点能计算,来研究这6种化合物的抗氧化活性.本文从化合物失去最大可能活性位H原子形成半醌式自由基前后的生成热之差(⊿HOF)、失去酚羟基H原子形成的自由基的原子自旋密度、化合物分子中酚羟基数目及形成的半醌式自由基中可形成氢键数目3个方面进行分析.发现这6种黄酮类化合物的抗氧化活性顺序为:杨梅酮>槲皮素>桑色素>山奈酚>高良姜素>柯因.此外,还探讨了化合物的几何构型及最高占据轨道与抗氧化活性间是否存在关联,结果表明它们之间无相关性.更多还原

【Abstract】 The antioxidation activities of six flavonid antioxidants(chrysin,galangin,kaempferol,morin,quercetin,myricetin) are studied by using density functional theory(DFT) B3LYP method in the Gaussian 03 packages.The geometrical structure optimization and signal point energy(SPE) are calculated.The difference of heat of formation between antioxidant and its free radical(⊿HOF),the number of phenolic hydroxyl and intro-molecule hydrogen bond and the population of spin densities are analyzed.The results show that the antioxidation activity goes along with the series myricetin>quercetin>morin>kaempferol >galangin >chrysin.Then the leading geometrical structure parameters and the highest occupied molecular orbitals(HOMO) are studied,and the results suggest that the antioxidation activity has no relationship with them.更多还原