Theoretical investigation on the electronic structures and photophysical properties of a series of iridium(III) complexes based on amidate ancillary ligand

The electronic and photophysical properties of a series of iridium(III) complexes based on amidate ancillary ligand have been investigated using the density functional theory (DFT) and time-dependent density functional theory (TDDFT). Ionization potential (IP), electron affinities (EA) and reorganization energy (λhole/electron) have also been obtained to evaluate the charge transfer and balance properties between hole and electron. The absorption and emission properties can be altered by the different electron-withdrawing and electron-donating substituents in the N-acetylaniline. The calculated lowest energy emissions for 1–6 are localized at 542, 538, 535, 557, 538, and 495 nm, respectively. It can also be seen that the complex 4 and 6 have possibly the largest and smallest kr values than among these complexes. It is anticipated that the theoretical work can be useful for designing promising phosphorescent materials for use in the organic light-emitting diodes.