| 罗雪欢,韩立志,徐霞,李江平,谌迪洋.1 ,3 ,4 -噁二唑取代芘衍生物光电性质的理论研究[J].海南师范大学学报自科版,2017,30(3):297-302 |
| 1 ,3 ,4 -噁二唑取代芘衍生物光电性质的理论研究 |
| Theoretical study on optoelectronic properties of1 ,3 ,4 - oxadiazole substituted pyrene derivatives |
| 投稿时间：2017-06-13 |
| DOI：10.12051/j.issn.1674-4942.2017.03.009 |
| 中文关键词: 1 ，3 ，4- 毯二哇 花 丁二块 光电性质 密度泛函理论 |
| 英文关键词: 1,3,4 -oxadiazole pyrene butadiyne optoelectronic properties density functional theory (DIT) |
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| 中文摘要: |
| 花为核心、苯基丁二块为桥梁、2， 5 -二苯基- 1， 3， 4 -毯二哇为取代基，设计
了一系列可用于有机发光二极管( OLE Ds )的新型发光材料，即1 - [ 4 - ( 4 - ( 4 - ( 2 - ( 4 -叔
丁基)苯基1， 3， 4 -毯二哇- 5 -基)苯基)丁二块基)苯基]花(1)、1， 3 - [4 - (4 - (4 - (2 (
4 -叔丁基)苯基1， 3， 4 -1'\恶、二哇- 5 -基)苯基)丁二块基)苯基]花( 2 )、1， 3， 6 - [ 4 - (4 (
4-(2-(4- 叔丁基) 苯基1 ，3 ，4 -毯二哇- 5 -基)苯基)丁二块基)苯基]花( 3 )、1， 3， 6， 8
- [4 - (4 - (4 - (2 - (4 -叔丁基)苯基1， 3， 4 -哇、二哇- 5 -基)苯基)丁二块基)苯基]花
(4) .为了合理解释结构和性质之间的关系，采用量子化学方法详细地研究了它们的结构、电
化学性质及光学性质.计算结果表明，在花上添加不同数目的取代基2， 5 -二苯基- 1， 3， 4
毯二哇，可调节该类化合物的电子结构和光谱性质.增加花在1， 3， 6， 8 -位上取代基的数目，
化合物的电子注入性能增强，电子光谱也在一定程度上发生红移.其中，化合物1发蓝光，波长
为440 nrn; 而化合物2 -3 则发绿光， 波长为508 ~ 543 nrn. 4 种化合物有很大潜能可作为发光
材料应用于OLEDs . |
| 英文摘要: |
| A series of novel pyrene - based derivatives , 1 - [ 4 - ( 4 - ( 4 - (2 - ( 4 - tertbutyl) phenyl - 1 ,3 ,4 - oxadiazole
- 5 - yl) phenyl) butadiynyl) phenyl] pyrene (1) , 1 ,3 - [ 4 - (4 - (4 - (2 - (4 - tertbutyl) phenyl - 1 ,3 ,4 - oxadiazole
- 5 - yl) phenyl) butadiynyl) phenyl] pyrene (2) , 1 ,3 ,6 - [ 4 - (4 - ( 4 - (2 - (4 - tertbutyl) phenyl - 1 ,3 ,4 - oxadiazole - 5 - yl) phenyl) butadiynyl) phenyl] pyrene (3) and 1 ,3,6,8 - tetrakis[ 4 - (4 - (4 - (2 - (4 - terbutyl) phenyl 1
,3 ,4 - oxadiazole - 5 - yl) phenyl) butadiynyl) phenyl] pyrene (4) , were designed as light - emitting materials for organic
light - emitting diodes (OLEDs). These molecules are consist of pyrene core linked through a phenylbutadiyne bridge to 2 ,
5 - diphenyl- 1 ,3,4 - oxadiazole. In order to obtain a better under百tanding of the structure - property relationships in these
compounds , their structures , electrochemical properties , and optical properties have been investigated in detail by quantum
chemistry methods. The results show that the incoporation of different number of 2 ,5 - diphenyl -1 ,3,4 - oxadiazole units
into pyrene core can tune the electronic structures and spectral properties. That is , as the number of substitutions on
the 1 ,3,6,8 - position of pyrene is increased , charge - injection ability is enhanced and electronic spectrum is also red shifted
in some extend. Notably, compound 1 exhibits blue emission (440 nm) and compounds 2 - 4 show green emission (508 - 543 run) , which are promising light - emitting materials for OLED application |
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