Density functional theory investigation on antioxidation activity of four flavonoids from Rhododendri Daurici Folium / 中国中药杂志

ABSTRACT

Four main flavonoids of the Chinese medicine Rhododendri Daurici Folium were studied using the density functional theory (DFT) B3LYP method with 6-311 + + G (d, p) basis set．Their activities were analyzed based on molecular structure, bond dissociation energy (BDE) and the energy gap between HOMO and LUMO. As a result, the antioxidant ability order of the four flavonoids compounds is farrerol<kaempferol< quercetin <myricetin base on the work.