Luminescent complexes of iridium are widely investigated in the last decays due to high stability, possibility to vary photophysical properties with a variation of cyclometallating ligands. On the contrary, the impact of O^O ligand in such complexes on the characteristics often is low. In this work, nine novel heteroleptic Ir(III) complexes of general formulae [Ir(N^C)2(O^O#)] with four β-diketone ligands were synthesized and fully characterized. All of them display phosphorescence in the deep red and NIR regions. The compounds emit from the excited state with the considerable contribution of 3MLCT character and show a systematic bathochromic shift of absorption and emission bands upon an increase in electron donicity of O^O# ligand. This conclusion was supported by DFT and TD-DFT calculations and by the analysis of correlations between the 13C chemical shift of the diketone C(H) carbon and emission maxima of the compounds under study.

Influence of Diketone Ligands' Donicity on the Photophysical Properties of Cyclometalated Iridium(III) Complexes

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