Amidate-ancillary benzothienyl iridium(III) complexes: Synthesis, structures, photophysical properties and DFT calculations studies

Amidate iridium(III) bisbenzothienyl compounds with four-membered ring structure were synthesized and structurally characterized by X-ray crystallography in the first time. The HOMO, LUMO energy levels and compositions of bisbenzothienyl-substituted iridium(III) compounds were investigated by DFT calculations. The results showed that the benzothiazole and amidate ancillary ligand influenced the absorption and emission energies of these Ir complexes by tuning the HOMO energies. In addition, the TG experiments indicated benzothienyl-substituted iridium(III) compounds have excellent stability.