SIOC 中文
ACS
Adv search

Acta Chimica Sinica >

2012 , Vol. 70 >Issue 05: 579 - 584

DOI: https://doi.org/10.6023/A1106061

Full Papers

Optoelectronic Properties of 9,9-Bis-(3-(9-phenyl-carbazoyl))-2,7-dipyrenylfluorene

  • Han Lizhi ,
  • Wang Zhuo ,
  • Hua Yingjie ,
  • Ren Aimin ,
  • Liu Yanling ,
  • Liu Pengjun
Expand
  • a College of Chemistry and Chemical Engineering, Hainan Normal University, Haikou 571158;
    b State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023

Received date: 2011-06-06

  Revised date: 2011-11-08

  Online published: 2012-03-17

Supported by

Project supported by the Open Project of the State Key Laboratory of Theoretical and Computational Chemistry of Jilin University, the Natural Science Foundation of Hainan Province of China (No. 210017), and Doctoral Scientific Research Foundation of Hainan University.

Fold

Abstract

Fluorene derivatives have attracted considerable attention in recent years as organic light-emitting materials due to their high brightness and high performance. In this paper, theoretical analysis on optoelectronic properties of a novel emitting material, 9,9-bis-(3-(9-phenyl-carbazoyl))-2,7-dipyrenylfluorene (DCDPF) is systematically characterized by quantum-chemical methods. And the authors pay attention to its geometric structures of the ground state and excited state, frontier molecular orbital, energy gap, ionization potential, electron affinity, reorganization energy, absorption and emission spectra. All the calculated results show that the molecule gives rise to fluorescent emission at 450.6 nm and is promising as a blue light emitting material in the organic light-emitting diodes (OLEDs).

Key words： electroluminescence; fluorene; pyrene; carbazole; density functional theory (DFT)

Cite this article

Han Lizhi , Wang Zhuo , Hua Yingjie , Ren Aimin , Liu Yanling , Liu Pengjun . Optoelectronic Properties of 9,9-Bis-(3-(9-phenyl-carbazoyl))-2,7-dipyrenylfluorene[J]. Acta Chimica Sinica, 2012 , 70(05) : 579 -584 . DOI: 10.6023/A1106061

References

1 Liu, Y.-L.; Feng, J.-K.; Ren, A.-M. J. Phys. Org. Chem.2007, 20, 600.  

2 Liu, Y.-L.; Feng, J.-K.; Ren, A.-M. J. Phys. Chem. A 2008,28, 3157.

3 Wang, J.; Wan, W.; Jiang, H.-Z.; Gao, Y.; Jiang, X.-Y.; Lin, H.-P.; Zhao, W.-M.; Hao, J. Org. Lett. 2010, 12, 3874.  

4 Cocherel, N.; Poriel, C.; Vignau, L.; Bergamini, J.-F.; Rault-Berthelot, J. Org. Lett. 2010, 12, 452.  

5 Tang, C. Ph.D. Dissertation, Fudan University, Shanghai,

2006 (in Chinese). (唐超, 博士论文, 复旦大学, 上海, 2006.)

6 Zhang, Q.-C.; Divayana, Y.; Xiao, J.-C.; Wang, Z.-J.; Tiekink, Z. R. T.; Doung, H. M.; Zhang, H.; Boey, F.; Sun, X.-W.; Wudi, F. Chem. Eur. J. 2010, 16, 7422.  

7 Sonar, P.; Soh, M. S.; Cheng, Y. H.; Henssler, J. T.; Sellinger, A. Org. Lett. 2010, 12, 3292.  

8 Xue, Z.; Gao, C.-X.; Lu, M.-B.; Zhang, Y.-X. Guangzhou Chem. Ind. 2010, 38, 31 (in Chinese). (薛震, 高昌轩, 卢明宝, 张玉祥, 广州化工, 2010, 38,31.)

9 Huang, M.-R.; Huang, S.-J.; Li, X.-G. Chem. Ind. Eng. Prog. 2011, 30, 365 (in Chinese). (黄美荣, 黄绍军, 李新贵, 化工进展, 2011, 30, 365.)

10 Zhang, F.-F.; Zhou, C.-H.; Yan, J.-P. Chin. J. Org. Chem.2010, 30, 783 (in Chinese). (张飞飞, 周成合, 颜建平, 有机化学, 2010, 30, 783.)

11 Kong, S.-S.; Zhao, L.; Li, Y.-B.; Li, Y.-W.; Li, S.-J.; Zhao, J. J. Funct. Polym. 2010, 23, 207 (in Chinese). (孔霜霜, 赵雷, 李远兵, 李亚伟, 李淑静, 赵娟, 功能 高分子学报, 2010, 23, 207.)

12 Gao, J.; Liu, Y.; Tan, H.; Li, L.; Cao, Y.-B. Acta Chim. Sinica 2010, 68, 661 (in Chinese). (高健, 刘煜, 谭华, 李亮, 曹韵波, 化学学报, 2010, 68,661.)

13 Tao, S.-L.; Zhou, Y.-C.; Lee, C.-S.; Zhang, X.-H.; Lee, S.-T. Chem. Mater. 2010, 22, 2138.  

14 Marcus, R. A. I. J. Chem. Phys. 1956, 24, 966.

15 Marcus, R. A. Rev. Mod. Phys. 1993, 65, 599.  

16 Litani-Barzilai, I.; Bulatov, V.; Schechter, I. Anal. Chim. Acta 2004, 501, 151.  

17 Lukes, V.; Aquino, A.; Lischka, H. J. Phys. Chem. A 2005,109, 10232.  
Options
Outlines

/

〈 〉