Abstract
The electronic structures and spectroscopic properties of heteroleptic cyclometalated iridium(III) complexes were investigated. The geometries, electronic structures, and the lowest-lying excited states of (DBQ)2Ir(acac) and (MDQ)2Ir(acac) were investigated via density functional theory-based approaches. A series of designed models of (DBQ)2Ir(dpis), (DBQ)2Ir(tpip), (MDQ)2Ir(dpis) and (MDQ)2Ir(tpip) was also calculated for comparison. The structures in the ground and excited states were optimized via B3LYP method. The lowest absorptions and emissions spectra were evaluated via TD-B3LYP and TD-PBE1PBE methods. The computational results reveal that the emission peaks of the designed complexes are at around 585―640 nm, which belong to the orange-yellow wavelength. The frontier molecular orbital properties indicate that the Ir(III) complexes have low efficiency roll-off.
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Lowry M. S., Bernhard S., Chem. Eur. J., 2006, 12, 7970
Wook S., Mei M., You H. K., Woo K., Journal of Luminescence, 2012, 132, 2122
Müllen K., Scherf U., Organic Light-emitting Devices, Wiley-VCH, Weinheim, 2006
Li Z., Meng H., Organic Light-emitting Materials, Devices, CRC Press, Boca Raton, 2006
Yersin H., Highly Efficient OLEDs with Phosphorescent Materials, Wiley-VCH, Weinheim, 2008
Kamtekar K. T., Monkman A. P., Bryce M. R., Adv. Mater., 2010, 22, 572
Chen W., Lu L., Cheng J., Optik., 2010, 121, 107
Chou P. T., Chi Y., Chem. Eur. J., 2007, 13, 380
Sun J., Dong H., Wang H., Miao Y., Xu H., Li J., Wu Y., Xu B., Chem. J. Chinese Universities, 2015, 36(10), 1859
Holmes R. J., Forrest S. R., Tung Y. J., Kwong R. C., Brown J. J., Garon S., Thompson M. E., Appl. Phys. Lett., 2003, 8, 2422
Tokito S., Iijima T., Suzuri Y., Kita H., Tsuzuki T., Sato F., Appl. Phys. Lett., 2003, 83, 569
Li J., Djurovich P. I., Alleyne B. D., Yousufuddin M., Ho N. N., Thomas J. C., Peters J. C., Bau R., Thompson M. E., Inorg. Chem., 2005, 44, 1713
Okada S., Okinaka K., Iwawaki H., Furugori M., Hashimoto M., Mukaide T., Kamatani J., Igawa S., Tsuboyama A., Takiguchi T., Ueno K., Dalton Trans., 2005, 9, 1583
Lyu Y. Y., Byun Y., Kwon O., Han E., Jeon W. S., Das R. R., Char K., J. Phys. Chem. B, 2006, 110, 10303
Yang C. H., Cheng Y. M., Chi Y., Hsu C. J., Fang F. C., Wong K. T., Chou P. T., Chang C. H., Tsai M. H., Wu C. C., Angew. Chem. Int. Ed., 2007, 46, 2418
Ho C. L., Wong W. Y., Wang Q., Ma D. G., Wang L. X., Lin Z. Y., Adv. Funct. Mater., 2008, 18, 928
Chang C. F., Cheng Y. M., Chi Y., Chiu Y. C., Lin C. C., Lee G. H., Chou P. T., Chen C. C., Chang C. H., Wu C. C., Angew. Chem. Int. Ed., 2008, 47, 4542
Kang J. W., Lee S. H., Park H. D., Jeong W. I., Yoo K. M., Park Y. S., Kim J. J., Appl. Phys. Lett., 2007, 90, 223508
Song M. X., Hao Z. M., Wu Z. J., Song S. Y., Zhou L., Deng R. P., Zhang H. J., J. Phys. Org. Chem., 2013, 26, 840
Song M. X., Hao Z. M., Wu Z. J., Song S. Y., Zhou L., Deng R. P., Zhang H. J., International Journal of Quantum Chemistry, 2013, 113, 1641
Song M. X., Wang G. F., Wang J., Wang Y. H., Bai F. Q., Qin Z. K., Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015, 134, 406
Sun Y., Noel C. G., Kanno H., Ma B., Mark E. T., Stephen R. F., Nature, 2006, 440, 908
Williams E. L., Haavisto K., Li J., Jabbour G. E., Adv. Mater., 2007, 19, 197
Sun Y., Forrest S. R., Appl. Phys. Lett., 2007, 91, 263503
Zhu Y. C., Zhou L., Li H. Y., Xu Q. L., Teng M. Y., Zheng Y. X., Zuo J. L., Zhang H. J., Zheng X. Y., Adv. Mater., 2011, 23, 4041
Wu L. L., Tsai S. H., Guo T. F., Yang C. H., Sun I. W., J. Lumin., 2007, 126, 687
Li M., Zeng H., Meng Y., Sun H., Liu S., Lu Z., Huang Y., Pu X., Dalton Trans., 2011, 40, 7153
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Supported by the National Natural Science Foundation for Creative Research Group, China(No.21003057), the China Postdoctoral Science Foundation(No.2013M541286) and the Science and Technology Planning Project of Jilin Province, China(Nos. 20101512, 20110320, 201201078, 20140520109JH and 20150414003GH).
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Song, M., Huang, J., Bai, F. et al. A series of pure orange-yellow iridium complexes with low efficiency roll-off: A computational study. Chem. Res. Chin. Univ. 32, 451–454 (2016). https://doi.org/10.1007/s40242-016-5425-y
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DOI: https://doi.org/10.1007/s40242-016-5425-y