DFT and Time-dependant DFT Investigation of eLectronic Structure, Phosphorescence and Electroluminescence Properties of Iridium (III) Quinoxaline Complexes
2
조회
0
다운로드
0
인용
0
참고문헌
키워드
초록
Quantum-chemistry study was explored to investigate the electronic structures, absorption and phosphorescence mechanism, as well as electroluminescence (EL) properties of three red-emitting Ir(III) complexes, (fpmqx)_2Ir(L){fpmqx=2-(4-fluorophenyl)-3-methyl-quinoxaline; L=triazolylpyridine (trz) (1); L=picolinate (pic) (2) and L=acetylacetonate (acac) (3)}. The calculated results show that the HOMO distribution for 1 is mainly localized on trz moiety due to its stronger π-electron acceptor ability, and HOMO for 2 and 3 is the combination of Ir d- and phenyl ring π-orbital. The higher phosphorescence yields and differences among 1-3 are investigated in this paper. In addition, the reasons of higher EL efficiency of 2 than 1 and 3 have been rationalized.
Abstract
Quantum-chemistry study was explored to investigate the electronic structures, absorption and phosphorescence mechanism, as well as electroluminescence (EL) properties of three red-emitting Ir(III) complexes, (fpmqx)_2Ir(L){fpmqx=2-(4-fluorophenyl)-3-methyl-quinoxaline; L=triazolylpyridine (trz) (1); L=picolinate (pic) (2) and L=acetylacetonate (acac) (3)}. The calculated results show that the HOMO distribution for 1 is mainly localized on trz moiety due to its stronger π-electron acceptor ability, and HOMO for 2 and 3 is the combination of Ir d- and phenyl ring π-orbital. The higher phosphorescence yields and differences among 1-3 are investigated in this paper. In addition, the reasons of higher EL efficiency of 2 than 1 and 3 have been rationalized.
참고문헌 (42)
- D’Andrade, B. W., , Adv Mater, 16, pp.1585~ (2004)
- Ho, C. L., , Chem Asian J, 4, pp.89~ (2009)
- Tsuboyama, A., , J Am Chem Soc, 125, pp.12971~ (2003)
- Holmes, R. J., , Appl Phys Lett, 8, pp.2422~ (2003)
- Chou, P. T., , Eur. J. Inorg Chem, pp.3319~ (2006)
- Chou, P. T., , Chem Eur J, 13, pp.380~ (2007)
- Burn, P. L., , Adv Mater, 19, pp.1675~ (2007)
- Ho, C. L., , Adv Funct Mater, 18, pp.319~ (2008)
- Liu, Z., , Adv Funct Mater, 16, pp.1441~ (2006)
- Chen, X., , J Am Chem Soc, 125, pp.636~ (2003)
- Cummings, S. D., , J Am Chem Soc, 118, pp.1949~ (1996)
- Wilson, J. S., , J Am Chem Soc, 123, pp.9412~ (2001)
- Hay, P. J., , J Phys Chem A, 106, pp.1634~ (2002)
- Schneidenbach, D., , Inorg Chem, 49, pp.397~ (2010)
- You, Y., , Chem Commun, pp.3998~ (2008)
- Runge, E., , Phys Rew Lett, 52, pp.997~ (1984)
- Mayo, S. L., , J Phys Chem, 94, pp.8897~ (1990)
- Foreman, J. B., , J Phys Chem, 96, pp.135~ (1992)
- Helgaker, T., , J. Chem. Phys, 95, pp.2595~ (1991)
- Bak, K. L., , J. Chem. Phys, 98, pp.8873~ (1993)
- Autschbach, J., , J. Chem. Phys, 116, pp.6930~ (2002)
- Mennucci, B., , J. Chem. Phys, 106, pp.5151~ (1997)
- Hay, P. J., , J. Chem Phys, 82, pp.270~ (1985)
- Hay, P. J., , J.Chem Phys, 82, pp.299~ (1985)
- Frisch, M. J., "Gaussian 03, revision C.02" (2004), Gaussion. Inc
- Li, X. N., , J. Inorg Chem, 48, pp.7740~ (2009)
- Li, X. N., , Phys Chem Chem Phys, 11, pp.6051~ (2009)
- Li, X. N., , Eur. J. Inorg Chem, pp.4052~ (2009)
- Hu, X. Y., , Chinese. J. Chem, 25, pp.1370~ (2007)
- Avilov, I., , J Am Chem Soc, 129, pp.8247~ (2007)
- Li, X. N., , Phys Chem Chem Phys, 11, pp.9687~ (2009)
- Shi, L. L., , J Organomet Chem, 692, pp.5368~ (2007)
- Chu, T. Y., , Chem Phys Lett, 415, pp.137~ (2005)
- Tong, K. L., , Synthe Met, 147, pp.199~ (2004)
- Young, R. H., , J Chem Phys, 102, pp.2209~ (1995)
- Zhou, L., , J Phys Chem C, 112, pp.15065~ (2008)
- Meyer, J., , Appl Phys Lett, 91, pp.113506~ (2007)
- Ying, L., , Dyes Pigments, 82, pp.251~ (2009)
- Lamansky, S., , J Am Chem Soc, 123, pp.4304~ (2001)
- Haneder, S., "G.Adv Mater.2008", Adv Mater, 20, pp.3325~ (2008)
- Fantacci, S., , J Am Chem Soc, 127, pp.14144~ (2005)
- Tamayo, A. B., , Inorg Chem, 44, pp.8723~ (2005)