Theoretical study on the electronic structures and optical properties of blue‐green and blue phosphorescent iridium(III) complexes with tetraphenylimidodiphosphinate ligand |
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Authors: | Xiao‐Hong Shang Yu‐Qi Liu Juan‐Juan Su Godefroid Gahungu Xiao‐Chun Qu Zhi‐Jian Wu |
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Institution: | 1. State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, , Changchun, 130022 People's Republic of China;2. College of Chemistry and Life Science, Changchun University of Technology, , Changchun, 130024 People's Republic of China;3. Département de Chimie, Unité de Chimie Théorique et Modélisation Moléculaire, , Faculté des Sciences, Université du Burundi, BP. 2700 Bujumbura, Burundi |
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Abstract: | The electronic structures and photophysical properties of five iridium(III) complexes Ir(tfmppy)2(tpip) (1), Ir(dfppy)2(tpip) (2), Ir(afCNppy)2(tpip) (3), Ir(CNpyN3)2(tpip) (4), and Ir(2fphpta)2(tpip) (5) where tfmppy = 4‐trifluoromethylphenylpyridine; dfppy =4,6‐difluorophenylpyridine; afCNppy = 6‐fluoro‐4‐octyloxy‐5‐cyano‐phenylpyridine; CNpyN3 = 2‐(4‐cyano‐phenyl)‐1,2,3]‐triazole; 2fphpta=2‐(2,6‐difluoro‐phenyl‐1,2,4]‐triazol‐3‐yl)‐pyridine; tpip=tetraphenylimido‐diphosphinate] have been investigated by using density functional theory (DFT) methods and time‐dependent DFT ones, aiming at elucidating the influences of different substituents and cyclometalated ligands on the emission properties and quantum yield. The calculated results revealed that the different substituents in 1 ‐ 3 have a great influence on the energy levels, in particular highest occupied molecular orbital. Meanwhile, we have also get a further insight into the reason for different phosphorescence quantum yields of the studied complexes. The higher quantum yield (Φ) reported for 1 was found to be closely related to both its smaller S1–T1 splitting energy ( ) and larger transition electric dipole moment ( ) upon the S0 → S1 transition. Complex 5 is expected to be a potential candidate for blue‐emitting material with good organic light‐emitting diodes performances. We propose that the optical properties of this class of materials can be tuned by the modifications of the cyclometalated ligands. © 2013 Wiley Periodicals, Inc. |
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Keywords: | iridium(III) complexes electronic structure absorption and emission properties density functional method |
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