Phosphorescent Ir(III) complexes bearing the unique PPh2 unit: The electronic structures, optical properties and phosphorescence mechanism from TD-DFT investigation

► (bzpy)2Ir(podp) was designed. ► Emission maxima, radiative rate constant, spin-orbital coupling (SOC) value, square of the SOC matrix element were measured. ► Reformative PhOLED utilizing titled complexes was designed and evaluated.