Theoretical study on the effect of different substituents on the electronic structures and photophysical properties of phosphorescent Ir(iii) complexes

Abstract

The high quantum yield of 1 compared to 4 is explained by the S1–T1 splitting energy, the transition dipole moment and the energy gap between 3MLCT/π–π* and 3MC d–d states. Complexes 2 and 3 are expected to be the potential phosphorescence emitters in OLEDs with high quantum efficiency.