Series of blue phospho‐iridium complexes with m‐filled phenyl imidazole ligands studied by density functional theory and time‐dependent density functional theory

A series of blue phosphorescent heteroleptic cyclometalated Ir (III) complexes with mesitylphenyl‐imidazole ligands for organic light‐emitting devices are investigated theoretically to explore their electronic structures, spectroscopic properties, and application value for organic light‐emitting devices. FCNIr, (FCN) 2 Ir(tpip), (FCN) 2 Ir(acac), (CN) 2 Ir(tpip), (CN) 2 Ir(acac), and CNIr are investigated with density functional theory approaches, where, for (FCN) 2 Ir(acac), FCN denotes 2,4‐difluorobiphenyl3‐carbonitrile and acac denotes acetylacetonate; for (FCN) 2 Ir(tpip), tpip denotes tetraphenylimido‐diphosphonate); and for (CN) 2 Ir(acac) and (CN) 2 Ir(tpip), CN denotes biphenyl‐3‐carbonitrile.