Synthesis, characterization, luminescence properties, and DFT calculation of a cationic cyclometalated iridium(III) complex with fluorine-containing phenylquinolinyl and 2,2′-bipyridine ligands

A cationic bis-cyclometalated iridium(III) complex, [Ir(hfppq)2(bipy)][PF6]·0.5H2O (hfppq = 1,1,1,3,3,3-hexafluoro-2(2-phenylquinolin-4-yl)propan-2-ol, bipy = 2,2′-bipyridine, 1), was obtained from the reaction of the μ-chloro-bridged dimeric complex [Ir(hfppq)2(μ-Cl)]2 and bipy in the presence of KPF6. Complex 1 shows a strong emission both in the solid state (ca. 595 nm) and in CH2Cl2 solution (ca. 585 nm) at room temperature with the phosphorescence quantum yield of ca. 0.698 and emission lifetime of 0.96 μs. Density functional theory (DFT) calculation was performed on the ground and excited states of complex 1 to provide insight into the structural, electronic, and optical properties of the cationic cyclometalated iridium(III) complex.