几种黄酮类化合物的抗氧化性研究-应用化学专业论文.docxVIP

PAGE PAGE IV ABSTRACT The discourse was calculated using the Density Functional Theory(DFT) B3LYP method with 6-31G basis set. The parameters including atomic net charge, electron spin density, O-H BDE, NBO charge distribution, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) were analysed. The author explore structure-activity relationship of the flavone in antioxidants. The main results in this thesis. 8 kinds of flavonoids were calculated. We found that the C2,C3 double bond can be propitious to conjugated system extended. The hydrogen bond can be propitious to C ring、B ring in the same plane. Sophora flavescens had wide physiological activity. In this work, Sophora flavescens was calculated using the Density Functional Theory (DFT) B3LYP method with 6-31G basis set.The phenolic hydroxyl bonds dissociation enthalpy, spin density distribution, HOMO and the △E （Lumo-Homo）were analyzed to explain its activity. The DFT calculations show that the flavonoids with a C2－C3 double bond、C3-OH and C8 is the most active site. 3 kinds of flavonoids of epimedium were calculated. The indican and the isopentene group can reduce the △E（Lumo-Homo）of flavonoids. The isopentene group has the good effect than the indicant. 2 kinds of flavonoids and their metallic composition were calculated. The central metallic ion can reduce the △E（Lumo-Homo）of flavonoids. And The central metallic ion have stronger activity KeyWords: Density functional theory, Antioxidant activity, flavonoids, BDE, IR spectrum, metallic composition 目录 几种黄酮类化合物的抗氧化性研究 I 摘要 III ABSTRACT IV 目录 IV 第一章 前言 1 1.1 自由基 1 1.1.1 自由基的生理作用 2 1.1.2 自由基的危害 2 1.2 自由基清除剂 3 1.2.1 自由基清除剂种类 3 1.2.2 中药中常见的抗氧化剂 4 1.2.2.1 多酚 4 1.2.2.2 多糖 4 1.2.2.3 皂苷类 5 1.2.2.4 黄酮类化合物 5 1.3 量子化学与其计算方法 6 1.4 Gaussian 程序 8 1.5 本次研究的内容及计算方法 9 参考文献 10 第二章 8 种黄酮类化合物抗氧化性的密度泛函研究 13 2.1 引言 13 2.2 计算方法 14 2.3 结果分析与讨论 15 2.3.1 分子几何构型分析 15 2.3.2 NBO 电荷分析 20 2.3.3 电子自旋密度分析 21 2.3.4 能量分析 22 2.3.5 前线分子轨道分析 2