Cyclometalated Iridium(III) Complexes Incorporating Aromatic Phosphonate Ligands: Syntheses, Structures, and Tunable Optical Properties
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https://figshare.com/articles/dataset/Cyclometalated_Iridium_III_Complexes_Incorporating_Aromatic_Phosphonate_Ligands_Syntheses_Structures_and_Tunable_Optical_Properties/9904730
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资源简介：
The incorporation of phosphonate
ligands into the cyclometalated
iridium(III) complexes can not only tune their electronic and optical
properties but also provide the possibility of anchoring these molecules
on the semiconductor surfaces for further applications. Herein, we
report the first examples of mononuclear cyclometallated iridium(III)
complexes incorporating phosphonate ligands, namely, [Ir(ppy)2(HL1)]·0.5H2O (1),
[Ir(ppy)2(HL2)]·0.5H2O (2), [Ir(dfppy)2(HL1)] (3), and [Ir(dfppy)2(HL2)]·3.5H2O (4) (ppy = 2-phenylpyridine, dfppy = 2-(2,4-difluorophenyl)pyridine,
H2L1 = 2-pyridylphosphonic acid, H2L2 = 2-quinolinephosphonic acid). Luminescent spectra
are studied both in solution and in the solid state, and significantly
red-shifted broad emission bands are observed in complexes 2 and 4. The experimental and density functional theory
(DFT) time-dependent-DFT calculation results indicate that the expansion
of the aromatic conjugation length in the ancillary phosphonate ligands
decreases the lowest unoccupied molecular orbital energy levels of
the systems, originating from the triplet state associated with the
ancillary ligand such as 3MLCT, 3LC, and 3LLCT charge-transfer transitions.
创建时间：
2019-09-25
