摘要
本文以八角的成分莽草酸分子为研究对象,通过密度泛函理论方法探究了基态分子构型的电荷分布、振动频率、核磁共振等光谱性质.计算结果与实验结果基本一致,相对误差较小.通过对分子前沿轨道、热力学参数、Fukui函数、二级微扰能及自然轨道(NBO)分析等进行了详细的计算,推导出莽草酸分子以供电子性质为主,其中O(6)原子为主要活性位点中心,同时C(4)=C(5)与C(7)-O(8)键能产生强烈的共轭效应,这些部位也为分子药理活性位点.这些研究为莽草酸分子的活性做了理论解释,为后续实验的设计发挥了积极的科学意义.
The shikimic acid molecule was selected as the research object,and some spectral properties as charge distribution,vibration frequency and nuclear magnetic resonance were investigated by density functional theory method.The calculated results were the same as the experimental data,and the relative error was very small.This study also had calculated the molecular front orbital,thermodynamic parameters,Fukui function,the second-order perturbation energy and natural bond orbital(NBO)analysis,so the electronic structure properties of shikimic acid molecule were clarified.It was deduced that the shikimic acid molecule was mainly electron-donating,and O(6)atom was the main active site center,while the C(4)C(5)and C(7)-O(8)bonds could produce strong co-occurrence,so these sites also maybe are the molecular pharmacological active sites center.These results had explained the activity of shikimic acid molecule and it had performed a positive scientific meaning for the design of follow-up experiments.
作者
龙威
Long Wei(College of Chemical Engineering,Guangdong University of Petrochemical Technology,Maoming Guangdong 525000)
出处
《首都师范大学学报（自然科学版）》
2018年第6期50-57,共8页
Journal of Capital Normal University：Natural Science Edition
关键词
密度泛函
药理活性
密度泛函活性理论方法
莽草酸
八角
density functional
pharmacological activity
density functional reactivity theory method
shikimic acid
star anise
作者简介
龙威(1983-),男,汉族,博士,实验师,主要从事于催化新材料和量化计算方面的工作.E-mail:usclw2013@163.com。
