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

•Amidate iridium(III) bisbenzothienyl compounds with four-membered ring structure.•These Ir complexes were synthesized and characterized by X-ray in the first time.•TG experiments indicated these Ir complexes have excellent stability.•Amidate influenced absorption and emission energies of the Ir complexes.•These Ir complexes were investigated by DFT calculations.

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.

Graphical abstractAmidate iridium(III) bisbenzothienyl compounds with four-membered ring structure was synthesized and structurally characterized by X-ray crystallography in the first time. 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.Figure optionsDownload full-size imageDownload as PowerPoint slide