杂环分子比旋光度的密度泛函计算  

TDDFT Calculation of Specific Rotations of Heterocyclic Molecules

作　　者：刘阳[1] 王越奎[1] 王炎[1] 杨翊韬[1] 

机构地区：[1]山西大学分子科学研究所,山西太原030006

出　　处：《山西大学学报（自然科学版）》2009年第A01期106-108,共3页Journal of Shanxi University(Natural Science Edition)

基　　金：基金项目：国家自然科学基金（20673069）;山西省自然科学基金（2007011021）

摘　　要：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.

关 键 词：杂环分子 TDDFT 比旋光度 

分 类 号：O641[理学—物理化学]