应用密度泛函理论,在B3LYP/aug-cc-pVDZ水平上对17个杂环有机化合物的基态构型进行了优化,进而用含时密度泛函理论和规范不变的原子轨道方法(TDDFT/GIAOs)计算了它们的比旋光度.计算值与实验值基本吻合,但发现应用PCM溶剂模型并不能有效地改善计算结果.
The ground-state configurations of seventeen heterocyclic molecules have been optimized at the DFT/B3LYP/aug-cc-pVDZ level,and their specific rotations have been calculated using the time-dependent density functional theory and the gauge-invariant atomic orbitals. The calculated specific rotations of the molecules both in gas phase and in solution were fairly good agreement with the observed ones. In addition,we found that no significant improvement to the calculated results was obtained by use of the PCM solvent model.