LAUSR

Abstract In this work, iridium complexes 1–8 bearing bipyridine or pyridine-pyrimidine main ligand and picolinate ancillary ligand have been designed by varying the position of –OCH3 and phenyl groups at the ligands aiming at finding a better choice to design blue phosphors. The results indicate that an appropriate combination of –OCH3 and pyridine-pyrimidine ligand makes the emission wavelength a noticeable blue-shift. Moreover, the further introduction of phenyl group shifts the emission wavelength to a shorter region. In terms of the radiative decay rate constant (kr), the position of –OCH3 has a slight influence on it, but the introduction of phenyl group is conductive to enhancing this value. In particular, the 7 has the largest kr among the designed complexes up to 7.68 × 105 s−1. As for the non-radiative process, 1–6 have high barriers between 3MLCT and 3MC, indicating the difficulty of electron relaxation to the non-emissive 3MC structure. There is no transition state of 3MLCT↔3MC is found for 7 and 8 bearing pyridine-pyrimidine ligand. However, the barriers of all complexes for the S0/3MC minimum energy crossing point reaction are high, which is in favor of avoiding the system relaxes to the S0 geometry by non-radiative path.