马兜铃酸Ⅰ和马兜铃酸Ⅱ密度泛函理论研究

Density Functional Theory Study on Aristolochic Acids ⅠandⅡ

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.