Influence of substituents on the energy and nature of the lowest excited states of heteroleptic phosphorescent Ir(III) complexes: a joint theoretical and experimental study.


A series of Ir(III)-based heteroleptic complexes with phenylpyridine (ppy) and 2-(5-phenyl-4H-[1,2,4]triazol-3-yl)-pyridine (ptpy) derivatives as coordinating ligands has been characterized by a number of experimental and theoretical techniques. Density functional theory (DFT) calculations were able to reproduce and rationalize the experimental redox and… (More)


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