萘并[1,2-d]咪唑类衍生物电荷传输性质的理论研究  

Theoretical Study on Charge-Transporting Properties of Naphtho[1,2-d] imidazole Derivatives

作　　者：徐梦迪[1] 殷雪[1] 张丽翠 叶星 刘艳玲[1] XU Mengdi;YIN Xue;ZHANG Licui;YE Xing;LIU Yanling(College of Chemistry and Chemical Engineering,Hainan Normal University,Haikou 5 7 1 1 5 8,China)

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：《海南师范大学学报（自然科学版）》2018年第1期29-37,共9页Journal of Hainan Normal University（Natural Science）

基　　金：海南省自然科学基金资助项目(20152033;20162026);海南师范大学大学生创新创业训练计划项目(cxcyxj2017081;cxcyxj2017006)

摘　　要：采用密度泛函理论等量子化学方法研究了二对萘并[1,2-d]咪唑类同分异构体的结构和电荷传输性能.它们均由空穴传输性单元三苯胺和电子传输性单元萘并[1,2-d]咪唑构建而成,并在二者之间引入苯环调节分子的共轭体系.而二对同分异构体的结构区别仅在于所含3H—萘并[1,2-d]咪唑和1H—萘并[1,2-d]咪唑单元的构型有所不同.计算结果表明,尽管4种化合物的共轭长度和[1,2-d]咪唑单元的构型不同,但它们具有非常相似的空间几何结构、电荷传输性能以及发光性质.4种化合物具有线型结构,其空穴传输性能显著大于电子传输性能.理论计算的荧光波长(465~484 nm)与实验值(448~466 nm)吻合较好,4种化合物在CH2Cl2溶液中发蓝光.Structural and charge-transporting properties of two pairs isomers of naphtho[l,2-d~\imidazole(NI)were re-searched by the quantum chemical methods,such as density functional theory.These molecules all adopt triphenylamine(TPA)and NI as the hole-transporting unit and electron-transporting unit,respectively.And numbers of benzene rings between the NI and TP A could play a role in tuning the conjugation length.The structural differences between two pairs of isomers are only different from the configuration of NI,namely,3H-naphtho[1,2-d]imidazole and IH-naphtho[1,2-d]imidazole.The results show that their structural,charge-transporting,and optical properties are quite similar,although these four compounds are different in conjugation length and/or configuration of the naphtho[1,2-d~\imidazole units.They possess linear structure,better hole-transporting properties than their electron-transporting properties,and blue light e-mission in CH2C12.The theoretical calculations(465~484 nm)about fluorescence spectra of four NI derivatives agree well with experimental data(448~466 nm).

关 键 词：萘并[1 2-d]咪唑 三苯胺 电荷传输性质 密度泛函理论 

分 类 号：O641[理学—物理化学]