方形(S,S,S,S)手性环芳烃的紫外吸收光谱和圆二色谱的量子化学研究

Quantum Chemical Study on the Ultraviolet Spectra and Circular Dichroism of Square(S,S,S,S) Chiral Aromatic

采用密度泛函理论研究了方形(S,S,S,S)手性环芳化合物的紫外吸收光谱(UV-Vis)和电子圆二色谱(ECD),从微观角度分析了产生UV-Vis、ECD谱吸收的分子轨道电子跃迁情况,解释了分子结构与光学活性的关系.

Using the density functional theory to study the ultraviolet spectra（ UV -Vis） and electronic circular dichroism （ECD） of square （S, S, S, S） chiral cyclophane. From the microscopic point of view it analyzes the UV - Vis and ECD with the molecular orbital electronic transition absorption of the origin, and explains the relationship between the molecular structure and the optical activity.