Theoretical studies on the substituent effect on the photophysical properties of two series of heteroleptic Ir(III) complexes

摘要: Abstract The electronic structures and phosphorescence efficiency for two series of Ir(III) complexes with different substituent groups were theoretically investigated by using density functional theory (DFT) time-dependent DFT (TDDFT) methods. results reveal that the nature substituents can influence electron distributions frontier molecular orbitals their energies, resulting in change transition character emission color, while number –(CH 2 CH O)– units have an impact on HOMO LUMO energy levels designed 2a – 6a 2b 6b . It be speculated 1a 4a 1b 5b are considered to potential candidates as blue-emitting materials. assumed also candidate efficient green-emitting material high photoluminescent quantum yield.