Synthesis, Characterization, and DFT/TD-DFT Calculations of Highly Phosphorescent Blue Light-Emitting Anionic Iridium Complexes
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- 作者：Davide Di Censo ; Simona Fantacci ; Filippo De Angelis ; Cedric Klein ; Nick Evans ; K. Kalyanasundaram ; Henk J. Bolink ; Michael Grä ; tzel ; Mohammad K. Nazeeruddin
- 刊名：Inorganic Chemistry
- 出版年：2008
- 出版时间：February 4, 2008
- 年：2008
- 卷：47
- 期：3
- 页码：980 - 989
- 全文大小：326K
- 年卷期：v.47,no.3(February 4, 2008)
- ISSN：1520-510X
文摘
Highly phosphorescent blue-light-emitting anionic iridium complexes (C4H9)4N[Ir(2-phenylpyridine)2(CN)2] (1), (C4H9)4N[Ir(2-phenyl-4-dimethylaminopyridine)2(CN)2] (2), (C4H9)4N[Ir(2-(2,4-difluorophenyl)-pyridine)2(CN)2] (3), (C4H9)4N[Ir(2-(2,4-difluorophenyl)-4-dimethylaminopyridine)2(CN)2] (4), and (C4H9)4N[Ir(2-(3,5-difluorophenyl)-4-dimethylaminopyridine)2(CN)2] (5) were synthesized and characterized using NMR, UV-vis absorption, and emission spectroscopy andelectrochemical methods. In these complexes color and quantum yield tuning aspects are demonstrated by modulatingthe ligands with substituting donor and acceptor groups on both the pyridine and phenyl moieties of 2-phenylpyridine.Complexes 1-5 display intense photoluminescence maxima in the blue region of the visible spectrum and exhibitvery high phosphorescence quantum yields, in the range of 50-80%, with excited-state lifetimes of 1-4 
s inacetonitrile solution at 298 K. DFT and time dependent-DFT calculations were performed on the ground and excitedstates of the investigated complexes to provide insight into the structural, electronic, and optical properties of thesesystems.
s inacetonitrile solution at 298 K. DFT and time dependent-DFT calculations were performed on the ground and excitedstates of the investigated complexes to provide insight into the structural, electronic, and optical properties of thesesystems.