di-μ-chlorotetrakis(1-(2'-bromophenyl)isoquinolinato-N,C)diiridium(III) | 1035920-96-7

• 英文名称: di-μ-chlorotetrakis(1-(2'-bromophenyl)isoquinolinato-N,C)diiridium(III)
• CAS: 1035920-96-7
• 化学式: C₆₀H₃₆Br₄Cl₂Ir₂N₄
• 分子量: 1587.93
• InChiKey: NBEYCBGQFILRNW-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  di-μ-chlorotetrakis(1-(2'-bromophenyl)isoquinolinato-N,C)diiridium(III) 、 乙酰丙酮 在 Na₂CO₃ 作用下， 以 乙二醇乙醚 为溶剂， 以57%的产率得到cis-bis(1-(2'-bromophenyl)isoquinolinato-N,C)(acetylacetonato)iridium(III)
  参考文献：
  名称：

  Investigation into the Phosphorescence of a Series of Regioisomeric Iridium(III) Complexes

  摘要：

  A series of heteroleptic cyclometalated Ir(III) complexes with the general structure [Ir(piq-X)(2)(acac)] (where piq = 1-phenylisoquinolato, X = bromine, 9,9-dioctyl-2-fluorenyl, poly(9,9-dioctyl-2,7-fluorene), acac = acetyl acetonate) have been prepared. The complexes are regioisomers where the X substituents occupy positions 2, 3, or 4 on the phenyl ring. The isomers all show red phosphorescence but have varying wavelengths and quantum yields. The nature and site of substitution influence the energy and localization of the frontier molecular orbitals, and this is investigated using electrochemistry, absorption and emission spectroscopy, and density functional theory calculations. Substitution in the 3-phenyl site leads to complexes with the highest quantum yields and results in an increase in the highest occupied molecular orbital (HOMO) energy. Conversely, substitution at the 4-phenyl position lowers the lowest unoccupied orbital energy (LUMO). Some of the complexes are applied in single-layer-polymer light-emitting devices (PLEDs), which show red electrophosphorescence.

  DOI：

  10.1021/om800014e
• 作为产物：
  描述：

  1-(2-溴苯基)异喹啉 、 氯化铱(III) 水合物 以 乙二醇乙醚 、 水 为溶剂， 以60%的产率得到di-μ-chlorotetrakis(1-(2'-bromophenyl)isoquinolinato-N,C)diiridium(III)
  参考文献：
  名称：

  Investigation into the Phosphorescence of a Series of Regioisomeric Iridium(III) Complexes

  摘要：

  A series of heteroleptic cyclometalated Ir(III) complexes with the general structure [Ir(piq-X)(2)(acac)] (where piq = 1-phenylisoquinolato, X = bromine, 9,9-dioctyl-2-fluorenyl, poly(9,9-dioctyl-2,7-fluorene), acac = acetyl acetonate) have been prepared. The complexes are regioisomers where the X substituents occupy positions 2, 3, or 4 on the phenyl ring. The isomers all show red phosphorescence but have varying wavelengths and quantum yields. The nature and site of substitution influence the energy and localization of the frontier molecular orbitals, and this is investigated using electrochemistry, absorption and emission spectroscopy, and density functional theory calculations. Substitution in the 3-phenyl site leads to complexes with the highest quantum yields and results in an increase in the highest occupied molecular orbital (HOMO) energy. Conversely, substitution at the 4-phenyl position lowers the lowest unoccupied orbital energy (LUMO). Some of the complexes are applied in single-layer-polymer light-emitting devices (PLEDs), which show red electrophosphorescence.

  DOI：

  10.1021/om800014e