黄精属中两种高异黄酮的理论计算研究  

Theoretical calculation of two homoisoflavones in Polygonatum

作　　者：陈义磊 夏娜 CHEN Yi-lei;XIA Na(College of Chemistry and Environmental Science,Kashgar University,Kashgar 844006,China;College of Biologic and Geographic Sciences,Kashgar University,Kashgar 844006,China)

机构地区：[1]喀什大学化学与环境科学学院,新疆喀什844006 [2]喀什大学生命与地理科学学院,新疆喀什844006

出　　处：《化学研究与应用》2020年第6期956-962,共7页Chemical Research and Application

基　　金：新疆维吾尔自治区高校科研计划自然科学基金重点项目(XJEDU2016I040)资助。

摘　　要：采用密度泛函理论M06-2x/6-311G(d,p)方法对黄精中两种高异黄酮进行结构优化和单点能计算。计算键解离能、电离势、质子离解能、质子亲和能、电子转移能。从三种自由基清除机制的能量比较来看,HAT是解释其自由基清除活性的主要机制。计算气相中两种高异黄酮的HOMO、LUMO、能隙、电负性、硬度与软度等分子描述符,化合物1和化合物2的HOMO与LUMO图相似,HOMO主要集中在A环,表现出A环较强的电子给予能力。LUMO主要集中在B环与C环,该区域得电子能力较强。绘制两种分子的静电势和福井函数图以考察其活性位点。The structure optimization and single point energy of two homoisoflavones in Polygonatum were carried out by means of density functional theory M06-2x/6-311g(d,p).The bond dissociation energy,ionization potential,proton dissociation energy,proton affinity energy and electron transfer energy were calculated.Compared with the energy of the three free radical scavenging mechanisms,HAT is the main mechanism to explain its free radical scavenging activity.The HOMO,LUMO,energy gap,electronegativity,hardness and softness of the two homoisoflavones in the gas phase were calculated.The HOMO of compound 1 and compound 2 was similar to the LUMO diagram.HOMO was mainly concentrated in the A ring,showing strong electron giving ability of the A ring.LUMO is mainly concentrated in B ring and C ring,where the electron acquisition ability is strong.The electrostatic potential and fukui function of the two molecules were plotted to investigate their active sites.

关 键 词：黄精 高异黄酮 密度泛函理论 

分 类 号：O641.12[理学—物理化学]