Unveiling Photodeactivation Pathways for a New Iridium(III) Cyclometalated Complex

We report the synthesis and characterization of a neutral heteroleptic Ir^III complex bearing 6-fluoro-2-phenylbenzo[d]thiazole as cyclometalating ligand and (Z)-6-(9H-carbazol-9-yl)-5-hydroxy-2,2-dimethylhex-4-en-3-one as ancillary ligand. The photodeactivation mechanisms have been elucidated through extensive density functional theory (DFT) calculations. The active role of metal-centered (³MC) triplet excited states in the nonradiative deactivation pathways is, for first time, confirmed in such complexes