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Xiao-Hong Shang, Yu-Qi Liu, Juan-Juan Su, Godefroid Gahungu, Xiao-Chun Qu and Zhi-Jian Wu Theoretical study on the electronic structures and optical properties of blue-green and blue phosphorescent iridium(III) complexes with tetraphenylimidodiphosphinate ligand International Journal of Quantum Chemistry 114

Version of Record online: 6 SEP 2013 | DOI: 10.1002/qua.24540

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Cyclometalated Ir(III) complexes are promising candidates for organic light-emitting diodes due to their high phosphorescent efficiencies, relatively short lifetimes in excited states, and photochemical stability. The electronic structures and photophysical properties of five iridium(III) complexes are investigated with density functional theory and time-dependent DFT methods, elucidating the influences of different substituents and cyclometalated ligands on the emission spectra and luminescence efficiency.

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