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Theoretical study on the electronic structures and optical properties of blue‐green and blue phosphorescent iridium(III) complexes with tetraphenylimidodiphosphinate ligand
Author(s) -
Shang XiaoHong,
Liu YuQi,
Su JuanJuan,
Gahungu Godefroid,
Qu XiaoChun,
Wu ZhiJian
Publication year - 2013
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24540
Subject(s) - iridium , phosphorescence , quantum yield , chemistry , density functional theory , photochemistry , homo/lumo , ligand (biochemistry) , pyridine , yield (engineering) , oled , time dependent density functional theory , computational chemistry , materials science , fluorescence , physics , molecule , organic chemistry , catalysis , optics , biochemistry , receptor , layer (electronics) , metallurgy
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(CNpyN 3 ) 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; CNpyN 3 = 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 S 1 –T 1 splitting energy ( Δ E S 1‐T 1) and larger transition electric dipole moment ( μ s 1) upon the S 0 → S 1 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.