Density functional theory investigation on antioxidation activity of four flavonoids from Rhododendri Daurici Folium.
- Author:
Dong-Bao HU
1
;
Jian-Xiong ZHAO
1
Author Information
- Publication Type:Journal Article
- Keywords: DFT; Rhododendri Daurici Folium; antioxidant activities; bond dissociation energy (BDE); chemical composition
- From: China Journal of Chinese Materia Medica 2016;41(14):2675-2679
- CountryChina
- Language:Chinese
-
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
