【摘要】 采用从头算密度泛函理论方法,计算了具有轴手性结构的3种双蒽醌分子的电子圆二色谱(ECD),分析了谱带的电子起源以及谱带与分子结构之间的关系.计算结果表明,由于在2,2′位置上的OH取代,导致2个蒽醌基平面之间的不同旋转二面角,使ECD谱具有不同的谱带特征,具有相反的ECD谱.计算的双蒽醌C的谱带形状特征与实验结果基本相符.更多还原

【Abstract】 Since bisanthraquinone compounds are a class of potential anticancer dugs,it is extremely significant to investigate chiral properties and stereo-chemical structures.The time-dependent density functional theory(TDDFT) method was utilized to calculate electronic circular dichroism(ECD) spectra of three bisanthraquinone molecules.According to calculated results,we make an analysis to electronic origin of ECD spectra and structural factors influencing ECD spectra.Since the replacements of OH substituents in 2,2′-positions lead to the differences in the rotational dihedral angle between two anthraquinonyls,the ECD spectra display different features with opposite signs.The shape of calculated ECD spectra of bisanthraquinone C is in agreement with the experimental results.更多还原