Theoretical perspective on the electronic structure and photophysical properties for a series of mixed-carbene tris-cyclometalated iridium(iii) complexes.

The electronic structure and photophysical properties of four mixed-carbene tris-cyclometalated iridium(iii) complexes have been theoretically investigated by the density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods. The effect of varying the main ligand by introducing different ring structures on the photophysical properties of the studied complexes has been explored. All studied complexes have slightly distorted octahedral geometries.