摘要
采用B3LYP、BP86及M06-2X方法,在6-311++G(d,p)水平上分别对马兜铃酸Ⅰ(AAⅠ)和马兜铃酸Ⅱ(AAⅡ)分子进行全参数优化.计算得到的结构参数与实验值符合的很好.在优化构型的基础上,用B3LYP/6-311++G(d,p)计算方法进行了电荷分析及前线分子轨道能级计算,并引入概念DFT活性指数分析,推测马兜铃酸Ⅱ(AAⅡ)的稳定性大于马兜铃酸Ⅰ(AAⅠ).本工作为马兜铃酸的深入研究与应用提供了较为详尽的参考资料.
The geometries of aristolochic acids Ⅰ and Ⅱ are optimized by using B3LYP,BP86 and M06-2X method with 6-311++G(d,p)basis set.The calculated results are in good agreement with the corresponding experimental values.On the basis of the optimization,their NBO charge,the energy of frontier molecular orbitals and conceptual density functional theory descriptors are calculated at B3LYP/6-311++G(d,p)levels.The results show that the stability order is aristolochic acid Ⅱ>aristolochic acid Ⅰ.This work provides a detailed reference for the further investigation and application of aristolochic acid.
作者
焉炳飞
祁有国
宗轲宁
李文佐
YAN Bing-fei;QI You-guo;ZONG Ke-ning;LI Wen-zuo(School of Chemistry and Chemical Engineering,Yantai University,Yantai 264005,China)
出处
《烟台大学学报(自然科学与工程版)》
CAS
2020年第2期146-151,共6页
Journal of Yantai University(Natural Science and Engineering Edition)
基金
山东省自然科学基金资助项目(ZR2016BM23)
大学生创新训练计划项目(201711066023)
烟台大学实验室开放基金资助项目.
关键词
马兜铃酸
密度泛函理论
前线分子轨道
aristolochic acid
density functional theory(DFT)
frontier molecular orbital(FMO)