乙炔基对苯腈取代芘衍生物光电性质的影响.pdfVIP

第29 卷第3 期 海南师范大学学报（自然科学版） Vol.29 No.3 2016 年9 月 Journal of Hainan Normal University （Natural Science） Sep.2016 乙炔基对苯腈取代芘衍生物光电性质的影响 赵 佳，徐梦迪，胥佳玲，刘艳玲，韩立志* （海南师范大学 化学与化工学院，海南 海口 571158） 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. 关键词：乙炔基；苯腈；芘；光电性质；密度泛函理论 中图分类号：O 641 文献标识码：A 文章编号：1674-4942 （2016 ）03-0297-03 Effect on Optoelectronic Properties of Cyanophenyl Terminated Pyrene Derivatives from Ethynyl Substitution ZHAO Jia ，XU Mengdi ，XU Jialing ，LIU Yanling ，HAN Lizhi* （SchoolofChemistryandChemicalEngineering，HainanNormalUniversity，Haikou 571158 ，China） Abstract ：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-cyanophe⁃ nyl)ethynl)pyrene possesses a large planar configuration. Only a little change of coplanarity from the ground state to the excit⁃ ed 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-shift⁃ ed spectra and easy intermolecular aggregation. This suggests that it is expected to be a doped light-emitting material and a potential electronic material. Key words:ethynyl ；cyanophenyl ；pyrene ；optoelectronic property ；density functio