新型9-丙二腈芴类衍生物的合成及光谱性质的理论研究  

Synthesis,photophysic properties and DFT studies of two new fluoren-9-ylidene malononitrile derivatives

作　　者：李高楠[1] 王鹏江[1] 夏东[1] 李达超[1] 高成威 李开修 钮智刚[1] 

机构地区：[1]海南师范大学化学与化工学院,海南海口571158

出　　处：《分子科学学报》2015年第3期245-250,共6页Journal of Molecular Science

基　　金：海南省教育厅基金资助项目(Hjkj2013-25);海南师范大学国家级大学生创新创业训练计划项目(201311658021;201311658023)

摘　　要：利用Suzuki偶联反应,合成了2个新型的以吡啶环为端基的9-丙二腈芴类衍生物2a-2b,其结构经1 H NMR、13C NMR、MS分析确定.同时通过紫外-可见吸收光谱、光致发光光谱研究了其光物理性质.采用密度泛函理论(DFT)对2a-2b进行了结构优化,同时通过含时密度泛函(TDDFT)方法对吸收光谱进行了计算,发现理论计算结果与实验观察到的吸收峰数据相符合.Two novel fluorene-9-ylidene malononitrile derivatives with pyridine group as terminal group were synthesized through Suzuki coupling reaction.The structures of all compounds were characterized by 1 H NMR,1C NMR and mass spectroscopies.The photophysical properties of 2a-2bwere studied by UV-Vis absorption and photoluminescence spectra.Optimized conformations of 2a-2bwere calculated with density functional theory（DFT）.The UV-Vis spectra were calculated with time-dependent DFT（TDDFT）,and the results revealed qualitative agreement with experimental absorption data.

关 键 词：芴 合成 紫外光谱 荧光光谱 密度泛函理论 

分 类 号：O626[理学—有机化学]