Theoretical investigation on a series of phosphorescent heteroleptic cyclometalated iridium (III) complexes containing substituted 2-(3-sulfonylfluorophenyl)pyridine ligands

By using the density functional theory/time-dependent density functional theory methods, the electronic structure and photophysical properties of five heteroleptic cyclometalated Ir(III) complexes have been studied. The lowest absorption wavelengths are located at 350 nm for 1, 352 nm for 2, 354 nm for 3, 400 nm for 4 and 352 nm for 5, respectively. The phosphorescence wavelength of complexes 1–5 are localized at 445, 473, 474, 490 and 466 nm, respectively, simulated in CH₂Cl₂ medium at CAM-B3LYP level. It is expected that the theoretical results could help the experimentalists in synthesizing new excellent emitters for organic light-emitting diodes.