| 赵佳,徐梦迪,胥佳玲,刘艳玲,韩立志.乙炔基对苯腈取代芘衍生物光电性质的影响[J].海南师范大学学报自科版,2016,29(3):297-299 |
| 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 |
| 投稿时间：2016-04-27 |
| DOI：10.12051/j.issn.1674-4942.2016.03.20160313 |
| 中文关键词: 乙炔基 苯腈 芘 光电性质 密度泛函理论 |
| 英文关键词: ethynyl cyanophenyl pyrene optoelectronic property density functional theory（DFT） |
| 基金项目: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 |
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| 中文摘要: |
| 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. |
| 英文摘要: |
| 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. |
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