联萘基-芘衍生物结构和ECD光谱性质的理论研究

采用密度泛函理论方法研究s-联萘基-芘分子结构、联萘二面角、能隙、电子的圆二色(electronic circular dichroism, ECD)光谱等性质，系统考察其溶剂效应和取代基效应.研究发现，在苯、四氯化碳、氯仿、环己烷和水五种溶剂中，s-联萘基-芘分子的结构和ECD光谱等性质均相似.然而，在氯基、甲基、羟基、甲氧基和苯基五种取代基中，苯基取代基可以调节s-联萘基-芘分子的结构和ECD光谱等性质.

Theoretical studies on the structures and ECD spectra properties of binanyl-pyrene derivatives

In this work, the s-binanyl-pyrene is selected as the research object. Then the structure of s-binanyl-pyrene in the gas phase, as well as the dihedral angle of binaphthalene, energy gap, electronic circular dichroism (ECD) spectra and other properties were investigated by using the density functional theory method. On this basis, we systematically investigated the solvent effects and substituent effects of s-binanyl-pyrene. Our results indicated that, for s-binanyl-pyrene in benzene, carbon tetrachloride, chloroform, cyclohexane and water, the obtained structures and ECD spectra are very similar. However, among the substituting groups of methyl, chlorine, phenyl, hydroxy and methoxy on s-binanyl-pyrene, structure and ECD spectra properties will be adjusted by the phenyl group.