轴手性双蒽醌的分子结构与电子圆二色谱的密度泛函研究  

Density functional calculations on molecular structures and electronic circular dichroism of axially chiral bisanthraquinones

作　　者：杨颖[1] 刘光明[1] 刘彩萍[2] 莽朝永[1] 吴克琛[2] 

机构地区：[1]大理学院药学与化学学院,药物研究所,云南大理671000 [2]中国科学院福建物质结构研究所结构化学国家重点实验室,福建福州350002

出　　处：《分子科学学报》2013年第2期124-129,共6页Journal of Molecular Science

基　　金：国家自然科学基金资助项目(20573114);云南省教育厅基金资助项目(07Z11621);大理学院引进人才科研启动基金(KY421040)

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.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 2,2t-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.

关 键 词：双蒽醌 手性 电子圆二色谱 密度泛函理论 

分 类 号：O641[理学—物理化学]