Material Profiling for Photocrystallography: Relating Single-Crystal Photophysical and Structural Properties of Luminescent Bis-Cyclometalated Iridium-Based Complexes

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• 作者：Jacqueline M. Cole ; Katharine F. Bowes ; Ian P. Clark ; Kian Sing Low ; Anita Zeidler ; Anthony W. Parker ; Inamur R. Laskar ; Teng-Ming Chen
• 刊名：Crystal Growth & Design
• 出版年：2013
• 出版时间：May 1, 2013
• 年：2013
• 卷：13
• 期：5
• 页码：1826-1837
• 全文大小：589K
• 年卷期：v.13,no.5(May 1, 2013)
• ISSN：1528-7505

文摘

The photophysical properties of seven luminescent iridium complexes are characterized in their single-crystal form, and the photoactivity is related to their molecular structures. Specifically, solid-state optical emission spectra and associated lifetimes are determined from single crystals of iridium complexes containing three bidentate ligands: two variously substituted 2-phenylbenzothiazoles and either a 2,4-pentadione (acetylacetone) or 2-pyridinecarboxylic (picolinic) acid. All complexes studied exhibit emissive behavior in the solid-state which originates from ³蟺鈥撓€* and metal-to-ligand-charge-transfer (MLCT) electronic transitions; this is supported by density functional theory. Phosphorescence is observed in all cases with microsecond lifetimes, ranging from 0.30 to 2.4 渭s at 298 K and 1.4鈥?.0 渭s at 100 K. Structure鈥損roperty relationships are established which are relevant to the potential solid-state application of this series of luminescent complexes as organic light emitting diodes (OLED) material components. In addition, these materials are assessed for their suitability to time-resolved pump鈥損robe photocrystallography experiments, which will reveal their photoexcited state structure. Accordingly, the design process by which materials are selected and technical parameters are defined for a photocrystallography experiment is illustrated. This family of complexes presents a case study for this photocrystallography material profiling. Results show that the time-resolved photoexcited state structure, featuring the MLCT transition is, in principle at least, viable for two of these complexes.