三种黄酮类化合物的电子吸收光谱的理论研究  

Theoretical studies on the electronic absorption spectra of three flavonoids

作　　者：安贝贝[1] 朱秋玲[1] 吴文鹏[1] 

机构地区：[1]河南大学化学化工学院环境与分析科学研究所,河南开封475004

出　　处：《化学研究》2016年第6期693-697,共5页Chemical Research

基　　金：河南大学博士科研启动基金(B2013141);河南大学科学研究基金(2015YBZR009)

摘　　要：黄酮类化合物普遍存在于天然产物中,具有多种生理活性.本文中我们用密度泛函理论优化了3种黄酮类化合物的几何结构,用含时密度泛函理论计算了它们的垂直激发能,并拟合了它们的电子吸收光谱,同时还预测了它们的抗氧化活性.结果表明,拟合的光谱与实验光谱符合较好,很好地解释了实验光谱;3种黄酮类化合物的抗氧化活性均高于维生素C.Flavonoids are widely existed in natural products with various biological activities.In this paper,density functional theory was used to optimize the geometries of three flavonoids,and time dependent density functional theory was employed to calculate their vertical excitation energies.Then the electronic absorption spectra were fitted.Meanwhile,the antioxidant activity was predicted.It indicates that the fitted spectra are in good agreement with the experimental spectra.Furthermore,the antioxidant activity of the three flavonoids is predicted to be higher than that of vitamin C.

关 键 词：黄酮类化合物 电子吸收光谱 密度泛函理论 含时密度泛函理论 

分 类 号：O641[理学—物理化学]