New exploration towards dinuclear iridium(ii) complexes materials under chlorine-bridged precursor

摘要

As an important precursor, the dinuclear [{Ir(C ~(^) N) _(2) Cl} _(2) ] (C ~(^) N = ppy, dfppy) derived luminescent complex is nearly non-emissive at room temperature, but two similar chlorine-bridged dinuclear complexes [{Ir(ppy) _(2) } _(2) Cl(BTA)] ( 1 ) and [{Ir(dfppy) _(2) } _(2) Cl(BTA)] ( 2 ) (BTA = 1,2,3-benzotriazole) are proved to be bright. Herein, we report both complexes 1 and 2 from the viewpoint of experiment and theory. In order to characterize the two complexes better, single-crystal X-ray diffraction of 1 and 2 was carried out to determine their molecular structure. The emission spectra at room temperature (298 K) was measured, and the emission quantum yields for 1 and 2 in degassed CH _(2) Cl _(2) were also given. The combined density functional theory (DFT) and time-dependent DFT (TDDFT) study was employed to gain insights into the electronic structure and radiative decay of these systems.