含磷光铱配合物的共轭寡聚物的设计、合成、光物理性质及理论研究  

Conjugated Oligomers with Phosphorescent Iridium(Ⅲ) Complexes: Design,Synthesis,Photophysical Properties and Theoretical Studies

作　　者：史慧芳[1] 汪静霞[1] 刘淑娟[1] 赵强[1] 黄维[1] 

机构地区：[1]南京邮电大学信息材料与纳米技术研究院,有机电子与信息显示国家重点实验室培育基地,江苏南京210023

出　　处：《南京邮电大学学报（自然科学版）》2013年第6期140-144,共5页Journal of Nanjing University of Posts and Telecommunications：Natural Science Edition

基　　金：国家重点基础研究发展计划(973计划)(2009CB930601);国家自然科学基金(21174064;21171098)资助项目

摘　　要：设计、合成了一类含磷光铱配合物的共轭寡聚物,通过核磁共振谱和质谱对配合物的结构进行了表征。研究了配合物在溶液状态下的光物理性质,利用密度泛函理论(DFT)优化配合物基态的几何结构并研究其电子结构;采用含时密度泛函理论(TDDFT)研究了这类材料的激发态特性。通过对比实验值和理论值,发现理论计算得到的光物理性质和实验值基本吻合,这说明量子化学计算为实验设计提供了必要的理论支撑。A novel kind of phosphorescent conjugated oligomers with iridium （Ⅲ） complex is designed and prepared successfully,which are characterized by 1H NMR,13C NMR as well as MALDI-TOF MS spectra.Their UV-visible absorption and PL spectra are investigated in solution.The geometric structures of the conplexes in the ground-state were optimized and their electronic structures were studied by density functional theory,whereas the excited state properties are optimized and calculated by time-dependent density functional theory method.The theoretical data are quite close to the experimental data,which indicates that the theoretical study can provide an effective support for the experimental design.

关 键 词：共轭寡聚物 密度泛函理论 磷光 铱配合物 

分 类 号：O614.8[理学—无机化学] O644.1[理学—化学]