【摘要】 分别运用分子轨道理论中的半经验AMI办法、密度泛函(B3LYP)和RHF从头算方法对标题化合物进行构型优化,优化时对同一方法采用不同的基组函数6-31G以及6-31G。同时获得了青蒿素的电荷分布以及轨道成分等电子结构参数。系统地讨论了不同理论方法对几何优化的影响,结果表明B3LYP／6-31方法得到的几何结构和实验测量的晶体结构十分吻合, 并且在定性地解释青蒿素的抗疟机制方面表现出优越性。更多还原

【Abstract】 AM1 semi-empirical method of molecular orbital theory, restricted Hartree Fock ab initio and density functional method have been used to optimize the geometry structure of titled compound, respectively. The different basis 6-31 G and 6-31G * set were applied for the same method in the process of optimization. Some basic electronic properties of QHS such as net charges, frontier orbital composition are also obtained. The effect on geometry optimization at different theoretical level has been systemically discussed. The result shows that the geometry of B3LYP at 6 -31 g* level is in good accordance with the experimental structure and is superior to the others in interpreting mechanism of action of QHS qualitatively.更多还原