摘要
文章使用DFT法,利用GaussView画图,用Gaussian软件包在b3lyp/6-31G机组下对6种苦参黄酮进行优化计算。从计算结果可推断:8位香叶基或异戊烯基取代,及C2,C3双键、C3羟基是增强黄酮类化合物抗氧化活性的有效部位。
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 AE（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.
出处
《广东化工》
CAS
2013年第19期54-55,共2页
Guangdong Chemical Industry
关键词
苦参黄酮
自由基
密度泛函
抗氧化活性
Sophora flavescens： free radical： DFT
antioxidation activity
