胺基化合物的结构和光学性质  

Structure and optical properties of the amines compounds

作　　者：何涛 陶军[2] 

机构地区：[1]吉林省双辽市第一中学,吉林双辽136400 [2]吉林石化公司乙烯厂动力装置车间,吉林吉林132022

出　　处：《吉林化工学院学报》2011年第9期23-25,共3页Journal of Jilin Institute of Chemical Technology

摘　　要：胺基化合物DM2PCZ和我们设计的DM2PDM分子在蓝光电致发光材料上有较大的应用前景.采用密度泛函理论(DFT)B3PW91方法,对两种结构不同的化合物进行了基态和激发态几何优化.计算了DM2PDM分子的电离能和电子亲和势,评估了它的空穴传输能力,同时,还应用TDDFT方法对两种化合物的吸收光谱和荧光光谱进行的模拟计算.理论计算结果表明:设计的DM2PDM这种具有双极传输性质的分子比只具有单极的DM2PCZ分子的光物理性质要好些,更具有应用前景.Both amines compounds DM2PCZ and DM2PDM designed in this paper have great prospects. This paper optimizes both ground and excited states with （DFr） B3PW91 method. Then DM2PDM~ IP and EA are calculated and its hole -transport ability is evaluated. Meanwhile, TDDFr method is used to calculate its absorption and fluorescence spectra. The ealeulation results show that DM2PDM with bipolar transporting Character has better optical properties than the one with single polar transporting character, so it has much brighter application prospect.

关 键 词：密度泛函理论 光学性质 

分 类 号：O641[理学—物理化学] O644[理学—化学]