The ground state and low-lying excited electronic states in the Ir(III) complexfac-Ir(ppz)3 are studied using density functionaltheory where ppz¼ phenylprazol and fac¼ facial. We reported before that this complex was pure blue phosphorescent materia...
The ground state and low-lying excited electronic states in the Ir(III) complexfac-Ir(ppz)3 are studied using density functionaltheory where ppz¼ phenylprazol and fac¼ facial. We reported before that this complex was pure blue phosphorescent material withabout 450 nm of electroluminescent peak. Herein, the electronic properties of the molecule are studied using the B3LYP functionaland the structure analysis of the optimized geometries are processed in comparison with structures of ppz ligand andfac-Ir(ppy)3.Excited triplet and singlet states are examined using time-dependent density functional theory (TD-DFT). The calculated energies ofthe lowest triplet and singlet states are 3.14 and 3.56 eV. All of the low-lying transitions calculated in this study are categorized asmetal-to-ligand charge-transfer (MLCT) transitions because the metal orbitals involved in the transitions have signicant admixtureof ligand p orbitals with amount of metal 5d character of three highest occupied molecular orbitals which are 50.2%, 47.8% and47.8%, respectively. From the analysis of absorption spectrum of this complex, it was found that the singlets and triplets calculatedin this study are distributed in the range of 270350 and 340410 nm in absorption spectrum.