乙炔基对苯腈取代芘衍生物光电性质的影响  

Effect on Optoelectronic Properties of Cyanophenyl Terminated Pyrene Derivatives from Ethynyl Substitution

作　　者：赵佳[1] 徐梦迪[1] 胥佳玲 刘艳玲[1] 韩立志[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：《海南师范大学学报（自然科学版）》2016年第3期297-299,共3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2016年度大学生创新创业训练计划项目

摘　　要：采用密度泛函理论DFT/B3LYP等方法研究了乙炔基对苯腈取代芘衍生物1,6-二(4-氰基苯基)芘的结构和光电性质的影响.结果表明,1,6-二(2-(4-氰基苯基)乙炔基)芘的分子结构具有高度平面性,电子激发对该化合物的结构几乎无影响.与1,6-二(4-氰基苯基)芘相比,由于乙炔基的引入,1,6-二(2-(4-氰基苯基)乙炔基)芘的热力学稳定性提高,电子注入传输性能增强,能隙减小,光谱红移,且易于分子聚集发生,其不仅有望成为掺杂型发光材料,还有可能是潜在的电子型材料.Effect on structural and optoelectronic properties of 1,6-bis（4-cyanophenyl）pyrene from ethynyl substitution is studied by the quantum chemical methods, such as density functional theory. The results show that 1,6-bis（2-（4-cyanophenyl）ethynl）pyrene possesses a large planar configuration. Only a little change of coplanarity from the ground state to the excited state is found due to electronic excitation. Compared with 1,6-bis（4-cyanophenyl）pyrene, 1,6-bis（2-（4-cyanophenyl）ethynl）pyrene distinguishes itself by high thermal stability, high electron injection performance, small energy gap, red-shifted spectra and easy intermolecular aggregation. This suggests that it is expected to be a doped light-emitting material and a potential electronic material.

关 键 词：乙炔基 苯腈 芘 光电性质 密度泛函理论 

分 类 号：O641[理学—物理化学]