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NHC-Based Deep-Red Phosphorescent Iridium Complexes Featuring Three-Charge (0, −1, −2) Ligands
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    NHC-Based Deep-Red Phosphorescent Iridium Complexes Featuring Three-Charge (0, −1, −2) Ligands
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    • Jing Zhang
      Jing Zhang
      School of Environmental and Chemical Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China
      More by Jing Zhang
    • Zhenghao Zhang
      Zhenghao Zhang
      Shenzhen Key Laboratory of New Information Display and Storage Materials, College of Materials Science and Engineering, Shenzhen University, Shenzhen 518060, P. R. China
    • Meng Zhao
      Meng Zhao
      School of Environmental and Chemical Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China
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    • Jie Su
      Jie Su
      School of Environmental and Chemical Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China
      More by Jie Su
    • Feiyang Li
      Feiyang Li
      School of Environmental and Chemical Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China
      More by Feiyang Li
    • Qiuxia Li
      Qiuxia Li
      School of Environmental and Chemical Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China
      More by Qiuxia Li
    • Zhen Jiang
      Zhen Jiang
      School of Environmental and Chemical Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China
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    • Aihua Yuan
      Aihua Yuan
      School of Environmental and Chemical Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China
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    • Chuluo Yang
      Chuluo Yang
      Shenzhen Key Laboratory of New Information Display and Storage Materials, College of Materials Science and Engineering, Shenzhen University, Shenzhen 518060, P. R. China
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    • Chao Shi*
      Chao Shi
      School of Environmental and Chemical Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China
      *Email: [email protected]
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    Other Access OptionsSupporting Information (1)

    Inorganic Chemistry

    Cite this: Inorg. Chem. 2025, 64, 4, 1901–1908
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    https://doi.org/10.1021/acs.inorgchem.4c04628
    Published January 22, 2025
    Copyright © 2025 American Chemical Society

    Abstract

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    N-heterocyclic carbene (NHC)-based phosphorescent iridium complexes have attracted extensive attention due to their good optical properties and high stability in recent years. However, currently reported NHC-based iridium complexes can easily achieve emission of blue, green, or even ultraviolet light, while emission of red or deep-red light is relatively rare. Here, we report a new family of NHC-based deep-red iridium complexes (Ir1, Ir2, Ir3, and Ir4) featuring three-charge (0, −1, −2) ligands. The single-crystal structures confirm that all complexes exhibit a trans-C–N configuration between the NHC carbon atom of the monoanionic (−1) ligand and the nitrogen atom of the neutral (0) ligand and that there are abundant intermolecular and intramolecular interactions in the crystalline state. Notably, all complexes exhibited an effective deep-red emission (650–664 nm). Moreover, the iridium complexes (Ir2 and Ir4) based on benzimidazol-2-ylidene (pmb) exhibited a higher emission efficiency and longer emission lifetime than the corresponding iridium complexes (Ir1 and Ir2) based on imidazol-2-ylidene (pmi), respectively. Density functional theory calculations demonstrate that the pmb ligand of Ir3 and Ir4 is more involved in the excited state than the pmi ligand of Ir1 and Ir2, which is caused by the stronger electron-donating ability of the pmb ligand. Considering better optical properties, Ir2 and Ir4 were eventually used as dopant emitters of the optical light-emitting diode (OLED) devices to obtain good maximum external quantum efficiency (8.5 and 10.1%) in the deep-red region (628 and 624 nm) with Commission Internationale deL’Eclairage (CIE) coordinates of (0.65, 0.34) and (0.63, 0.36), respectively, with a low turn-on voltage (2.4 V). This research provides an important idea for the design and optoelectronic applications of NHC-based deep-red phosphorescent iridium complexes.

    Copyright © 2025 American Chemical Society

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    Supporting Information

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.inorgchem.4c04628.

    • X-ray crystallographic data is deposited in The Cambridge Crystallographic Data Centre (CCDC number: 2385927 for Ir1 and 2385928 for Ir2).

    • Materials synthesis, structure characterization, DFT calculations, and OLED devices (PDF)

    Accession Codes

    Deposition Numbers 23859272385928 contain the supplementary crystallographic data for this paper. These data can be obtained free of charge via the joint Cambridge Crystallographic Data Centre (CCDC) and Fachinformationszentrum Karlsruhe Access Structures service.

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    Inorganic Chemistry

    Cite this: Inorg. Chem. 2025, 64, 4, 1901–1908
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.inorgchem.4c04628
    Published January 22, 2025
    Copyright © 2025 American Chemical Society

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