iridium(III) bis(2-(4,5-difluorophenyl)-4-methylpyridinato-N,C(2'))picolate | 1161922-32-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: iridium(III) bis(2-(4,5-difluorophenyl)-4-methylpyridinato-N,C(2'))picolate
• 英文别名: 2-(3,5-Difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);pyridine-2-carboxylate
• CAS: 1161922-32-2
• 化学式: C₃₀H₂₀F₄IrN₃O₂
• 分子量: 722.721
• InChiKey: XEJVLHDIABOUSY-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  5.71
• 重原子数：
  40
• 可旋转键数：
  2
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  78.8
• 氢给体数：
  0
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  2-吡啶甲酸 、 氯化铱(III) 水合物 、 2-(3,5-difluorophenyl)-4-methylpyridine 以 乙二醇乙醚 、 水 、 1,2-二氯乙烷 为溶剂， 以50%的产率得到iridium(III) bis(2-(4,5-difluorophenyl)-4-methylpyridinato-N,C(2'))picolate
  参考文献：
  名称：

  Blue phosphorescent iridium complexes based on 2-(fluoro substituted phenyl)-4-methylpyridines: Synthesis, crystal structure, and photophysics

  摘要：

  A series blue phosphorescent emitting materials based on 2-(fluoro substituted phenyl)-4-methylpyridine as the cyclometalated ligands have been synthesized and characterized. The complexes have the general structure (C(boolean AND)N)(2)Ir(pic), where C(boolean AND)N is a monoanionic cyclometalating ligand (e.g., 2-(2,4-difluorophenyl)4-methylpyridine (24f(2)pmpyH), 2-(3,4-difluorophenyl)-4-methylpyridine (34f(2)pmpyH), 2-(3,5difluorophenyl)-4-methylpyridine (35f(2)pmpyH), and 2-(3,4,5-trifluorophenyl)-4-methyl-pyridine (345f(3) pmpyH)), pic is 2-picolinic acid. The absorption, emission, cyclic voltammetry and thermostability of the complexes were systematically investigated. The (46f(2)pmpy)(2)Ir(pic) has been characterized using X-ray crystallography and the electronic ground state calculated using B3LYP density functional theory. HOMO levels are a mixture of Ir and 2-(fluoro phenyl)-4-methylpyridine ligand orbitals, while the LUMO is predominantly pic ligand based. Introduction of fluorine atoms and methyl group into ppy ligand and changing in position of F substituents in phenyl ring can finely tune emission of the complexes, showing bright blue-to-green luminescence at a wavelength of 463-501 nm at room temperature in CH(2)Cl(2). (c) 2008 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2008.09.054