Formula: C40H40F6IrN4P. So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic. Compound: [Ir(dtbbpy)(ppy)2]PF6, is researched, Molecular C40H40F6IrN4P, CAS is 676525-77-2, about Controlling Phosphorescence Color and Quantum Yields in Cationic Iridium Complexes: A Combined Experimental and Theoretical Study.
We report a combined exptl. and theor. study on cationic Ir(III) complexes for OLED applications and describe a strategy to tune the phosphorescence wavelength and to enhance the emission quantum yields for this class of compounds This is achieved by modulating the electronic structure and the excited states of the complexes by selective ligand functionalization. In particular, we report the synthesis, electrochem. characterization, and photophys. properties of a new cationic Ir(III) complex, [Ir(2,4-difluorophenylpyridine)2(4,4′-dimethylamino-2,2′-bipyridine)](PF6) (N969), and compare the results with those reported for the analogous [Ir(2-phenylpyridine)2(4,4′-dimethylamino-2,2′-bipyridine)](PF6) (N926) and for the prototype [Ir(2-phenylpyridine)2(4,4′-tert-butyl-2,2′-bipyridine)](PF6) complex, hereafter labeled N925. The three complexes allow us to explore the (C N) and (N N) ligand functionalization: considering N925 as a reference, we investigate in N926 the effect of electron-releasing substituents on the bipyridine ligand, while in N969, we investigate the combined effect of electron-releasing substituents on the bipyridine ligand and the effect of electron-withdrawing substituents on the phenylpyridine ligands. For N969 we obtain blue-green emission at 463 nm with unprecedented high quantum yield of 85% in acetonitrile solution at room temperature To gain insight into the factors responsible for the emission color change and the different quantum yields, we perform DFT and TDDFT calculations on the ground and excited states of the three complexes, characterizing the excited-state geometries and including solvation effects on the calculation of the excited states. This computational procedure allows us to provide a detailed assignment of the excited states involved in the absorption and emission processes and to rationalize the factors determining the efficiency of radiative and nonradiative deactivation pathways in the investigated complexes. This work represents an example of electronic structure-driven tuning of the excited-state properties, thus opening the way to a combined theor. and exptl. strategy for the design of new iridium(III) phosphors with specific target characteristics.
《Controlling Phosphorescence Color and Quantum Yields in Cationic Iridium Complexes: A Combined Experimental and Theoretical Study》 provides a strategy for the preparation of materials with excellent comprehensive properties, which is conducive to broaden the application field of this compound([Ir(dtbbpy)(ppy)2]PF6)Formula: C40H40F6IrN4P.
Reference:
Copper catalysis in organic synthesis – NCBI,
Special Issue “Fundamentals and Applications of Copper-Based Catalysts”