Theoretical Study On Antioxidant Activity Of Flavonoids

The discourse was calculated using the Density Functional Theory(DFT) B3LYP methodwith6-31G basis set. The parameters including atomic net charge, electron spin density, O-HBDE, NBO charge distribution, highest occupied molecular orbital (HOMO) and lowestunoccupied molecular orbital (LUMO) were analysed. The author explore structure-activityrelationship of the flavone in antioxidants.The main results in this thesis.8kinds of flavonoids were calculated. We found that the C2,C3double bond can bepropitious to conjugated system extended. The hydrogen bond can be propitious to C ring、B ringin the same plane.Sophora flavescens had wide physiological activity. In this work, Sophora flavescens wascalculated using the Density Functional Theory (DFT) B3LYP method with6-31G basis set.Thephenolic hydroxyl bonds dissociation enthalpy, spin density distribution, HOMO and the△E（Lumo-Homo）were analyzed to explain its activity. The DFT calculations show that theflavonoids with a C2－C3double bond、C3-OH and C8is the most active site.3kinds of flavonoids of epimedium were calculated. The indican and the isopentene groupcan reduce the△E（Lumo-Homo）of flavonoids. The isopentene group has the good effect thanthe indicant.2kinds of flavonoids and their metallic composition were calculated. The central metallicion can reduce the△E（Lumo-Homo）of flavonoids. And The central metallic ion have strongeractivity...