单体TPA反映TPD分子空穴传输性能——小分子设计DFT理论研究  

The Monomer TPAs Determining the Hole-Transporting Properties of TPDs——A DFT Study on Small Molecule Design

作　　者：密士珍 MI Shi-zhen(School of Chemistry&Chemical Engineering,Linyi University,Linyi Shandong 276005,China)

机构地区：[1]临沂大学化学化工学院

出　　处：《临沂大学学报》2019年第6期9-15,共7页Journal of Linyi University

基　　金：临沂大学博士启动基金（4313019）资助项目

摘　　要：在B3LYP/6-31G**水平下对三苯胺(Triphenylamine,TPA)及其衍生物(TPAs)、二联三苯胺(N,N’-diphenyl-N,N’-bis(3-methyllphenyl)-(1,1’-biphenyl)-4,4’-diamine,TPD)及其衍生物(TPDs)和Biphenyl(Bp)及其衍生物(Bps)的中性态和离子态进行优化,计算能量,得到各物质的重组能并进行比较。研究发现TPD的单体TPA,而不是文献中提到的TPD中的联苯部分,能更好的体现整体的空穴传输性能。重新建立了更准确而直接的单体与整体性质的关系,对更好的经济便捷的研究设计TPD类有机小分子空穴传输材料具有一定的理论指导作用。In our experiments,all calculations are performed at B3LYP/6-31G**level.For each of the molecules,including triphenylamine(TPA),N,N’-diphenyl-N,N’-bis(3-methyllphenyl)-(1,1’-biphenyl)-4,4’-diamine(TPD),Bipheny(Bp)and their derivatives,the geometry is optimized for both the natural and the radical-cation states.By calculating and comparing their respective reorganization energy,it is discovered that it is the monomer,TPAs,not its central biphenyl moiety that determine the hole-transporting properties of TPDs.This relationship between monomer and TPDs will help us to design TPD material with desirable hole-transport properties economically and easily.

关 键 词：重组能 空穴传输 电致发光 有机小分子 

分 类 号：O644.11[理学—物理化学]