bis(4-phenylquinazolinato-N,C(2'))iridium(acetylacetonate) | 890401-97-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: bis(4-phenylquinazolinato-N,C(2'))iridium(acetylacetonate)
• CAS: 890401-97-5
• 化学式: C₃₃H₂₅IrN₄O₂
• 分子量: 701.807
• InChiKey: GWGPLBIFAQYHKU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  [Ir(4-phenylquinazolinato)2(μ-Cl)]2 、 乙酰丙酮 在 sodium carbonate 作用下， 以 not given 为溶剂， 以63.5%的产率得到bis(4-phenylquinazolinato-N,C(2'))iridium(acetylacetonate)
  参考文献：
  名称：

  Color tuning of iridium complexes for organic light-emitting diodes: The electronegative effect and π-conjugation effect

  摘要：

  Novel red phosphorescent emitter bis(4-phenylquinazolinato-N,C-2') iridium(acetylacetonate) [(pqz)(2)Ir(acac)], bis(1-(1'-naphthyl)-5-methylisoquinolinato-N,C-2')iridium(acetylacetonate) [(1-mniq)(2)Ir(acac)] and bis(1-(2'-naphthyl)-5-methylisoquinolinato-N,C-2')iridium(acetylacetonate) [(2-mniq)(2)Ir(acac)] have been synthesized and fully characterized. The electronegative effect of (pqz)(2)Ir(acac) ligand shows almost the same influence as the extended pi-conjugation effect of (2-mniq)(2)Ir(acac). Density functional theory (DFT) was applied to calculate the Kohn-Sham orbitals of HOMOs and LUMOs in the iridium complexes to illustrate the N(1) electronegative atom effect. Finally, lowest triplet state (T-1) energies calculated by time-dependent DFT (TDDFT) were compared with the experimental electroluminescent data. The calculated data for the iridium complexes agreed fairly well with experimental data. Electroluminescent devices with a configuration of ITO/NPB/CBP:dopant/BCP/AlQ(3)/LiF/Al were fabricated. The device using (pqz)(2)Ir(acac) as a dopant showed deep-red emission with 1931 CIE (Commission International de L'Eclairage) chromaticity coordinates x = 0.70, y = 0.30. (c) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2006.02.034