Conjugated oligomers with phosphorescent iridium(III) complexes: Design, synthesis, photophysical properties and theoretical studies

A novel kind of phosphorescent conjugated oligomers with iridium(III) complex is designed and prepared successfully, which are characterized by 1H NMR, 13C NMR as well as MALDI-TOF MS spectra. Their UV-visible absorption and PL spectra are investigated in solution. The geometric structures of the conplexes in the ground-state were optimized and their electronic structures were studied by density functional theory, whereas the excited state properties are optimized and calculated by time-dependent density functional theory method. The theoretical data are quite close to the experimental data, which indicates that the theoretical study can provide an effective support for the experimental design.