Theoretical study on the electronic structures and optical properties of blue-green and blue phosphorescent iridium(III) complexes with tetraphenylimidodiphosphinate ligand
Article first published online: 6 SEP 2013
Copyright © 2013 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Volume 114, Issue 3, pages 183–191, 5 February 2014
How to Cite
How to cite this article: Int. J. Quantum Chem. 2014, 114, 183–191. DOI: 10.1002/qua.24540, , , , , .
- Issue published online: 17 DEC 2013
- Article first published online: 6 SEP 2013
- Manuscript Accepted: 15 AUG 2013
- Manuscript Revised: 8 AUG 2013
- Manuscript Received: 14 MAY 2013
- National Natural Science Foundation of China . Grant Numbers: 90922015 , 20921002 , 21273219
- iridium(III) complexes;
- electronic structure;
- absorption and emission properties;
- density functional method
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.