吡啶取代蒽衍生物电荷传输性质的理论研究  

Theoretical investigation on charge-transport properties of pyridine-containing anthracene

作　　者：刘艳玲[1] 韩立志[1] 王恩举[1] 谢敏[1] 刘朋军[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》2014年第1期46-50,共5页Journal of Molecular Science

基　　金：海南省自然科学基金资助项目(210017);海南省高等学校科学研究项目(Hjk2012-17);海南省普通高等学校研究生创新科研课题(Hys2012-4);海南师范大学研究生创新科研项目(039);国家自然科学基金资助项目(21162010)

摘　　要：采用DFT,HF,CIS和TDDFT等方法对5个吡啶取代蒽衍生物的电子结构、光谱及电荷注入传输性能进行了计算与研究.结果表明,5种化合物的结构变化发生在相邻基团之间的二面角,电子光谱变化微小,最大发射波长约450nm.通过调节吡啶或苯的取代位置,可改变前线分子轨道能级、电离能、电子亲和势和重组能的大小,改善化合物的电荷注入传输性能.5种化合物中,DPyPA-MO的空穴和电子迁移速率较为突出,而DPyPA-OM具有最佳的电荷注入传输性能,有望成为电荷平衡性优良的蓝光材料应用于OLED.The electronic structures, spectra and charge inject and tansport properties of five pyridine containing anthracene derivatives were studied by DFT, HF, CIS, and TDDFT methods. The results indicate that the main structural changes occur in the twist angles between the molecular adjacent groups. These compounds have similar electronic spectra and their emission wavelengths are about 450 nm. HOMOs, LUMOs, ionization potentials, electron affinities, and reorganization energies can be changed effectively by modifying the position of pyridyl or phenyl substituent, which can tune the charge inject and tansport properties. Among them, hole and electron transport ability of DPyPA MO is outstanding, while DPyPA OM possesses the best charge inject and transport abilities and it is promising as useful blue light emitting material with the good charge balance in organic light emitting diodes.

关 键 词：吡啶 蒽 电荷传输性质 有机电致发光二极管 密度泛函理论 

分 类 号：O643[理学—物理化学]