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Near-infrared (NIR) phosphorescent iridium(III) complexes have been demonstrated to possess photophysical properties superior to those of traditional NIR dyes. However, the NIR emission wavelength is restricted in the range of 700–800 nm. For realizing deeper NIR emission, a novel type of iridium(III) complex was designed and synthesized in this work. The main ligand of the iridium(III) complex was constructed using a donor-acceptor structure containing benzothiophene as the donor and quinoxaline as the acceptor. The β-diketone derivative was chosen as the auxiliary ligand owing to its symmetrical structure and p-donating character. The complex exhibits deep NIR-I phosphorescence (764 nm in CH2Cl2, 811 nm in aqueous solution) and broad full width at half maximum (108 nm in CH2Cl2, 154 nm in aqueous solution). Theoretical calculations based on the density function and time-dependent density function were carried out to support the experimental data. Moreover, in vitro biological performance of the complex was determined as well. This work supports the possibility that via a systematic transformation between the D and A units, the photophysical performance of NIR emissive iridium(III) complexes can be greatly improved.

Deep NIR-I Emissive Iridium(III) Complex Bearing D-A Ligand: Synthesis, Photophysical Properties and DFT/TDDFT Calculation