di[bis(2-benzo[b]thiophen-2-yl-5-trifluoromethyl-pyridinato-N,C(3'))iridium(III)(μ-chloro)] | 632297-35-9

• 英文名称: di[bis(2-benzo[b]thiophen-2-yl-5-trifluoromethyl-pyridinato-N,C(3'))iridium(III)(μ-chloro)]
• CAS: 632297-35-9
• 化学式: C₅₆H₂₈Cl₂F₁₂Ir₂N₄S₄
• 分子量: 1568.46
• InChiKey: WRCLJXXYLOCLLH-UHFFFAOYSA-L

计算性质

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

反应信息

• 作为反应物：
  描述：

  di[bis(2-benzo[b]thiophen-2-yl-5-trifluoromethyl-pyridinato-N,C(3'))iridium(III)(μ-chloro)] 、 二苯甲酰基甲烷 在 Na₂CO₃ 作用下， 以 乙二醇乙醚 为溶剂， 以58%的产率得到bis(2-benzo[b]thiophen-2-yl-5-trifluoromethyl-pyridinato-N,C(3'))iridium(III)(dibenzoylmethane)
  参考文献：
  名称：

  Tuning iridium(III) complexes containing 2-benzo[b]thiophen-2-yl-pyridine based ligands in the red region

  摘要：

  Synthesis and characterization of four iridium(III) complexes containing 2-benzo[b]thiophen-2-yl-pyridine based ligands are reported. The absorption, emission, electrochemistry, and thermostability of the complexes were systematically investigated. The (btmp)(2)Ir(acac) (btmp = 2-benzo[b]thiophen-2-yl-4-methyl-pyridyl, acac = acetyl acetone) was characterized using X-ray crystallography. Calculation on the electronic ground state for (btmp)(2)Ir(acac) was carried out using B3LYP density functional theory, HOMO levels are a mixture of Ir and btmp ligand orbitals, while the LUMO is predominantly btmp ligand based. Introduction of substituents (CH3, CF3) into pyridyl ring in a typical red emitter (btp)(2)Ir(acac) leads to a marked decrease in the sublimation temperature, which is more suitable for OLEDs process. Electrochemical studies showed that (btmp)(2)Ir(acac) has a slightly lower oxidation potential, but (btfmp)(2)Ir(acac), (btfmp)(2)Ir(dbm), and (btfmp)(2)Ir(pic) (btfmp = 2-benzo[b]thiophen-2-yl-5-trifluoromethyl-pyridine, dbm = dibenzoylmethane, pic = 2-picolinic acid) containing CF3 group are much difficult to oxidate than (btp)(2)Ir(acac). The emission characteristics of these complexes can be tuned by either changing the substituents and their position on 2-benzo[b]thiophen-2-yl-pyridine or using different monoanionic ligands, showing emission lambda(max) values from 604 to 638 nm in CH2Cl2 solution at room temperature. (c) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2007.03.023
• 作为产物：
  描述：

  氯化铱(III) 水合物 、 2-(1-benzothiophen-2-yl)-5-trifluoromethylpyridine 以 乙二醇乙醚 、 水 为溶剂， 生成 di[bis(2-benzo[b]thiophen-2-yl-5-trifluoromethyl-pyridinato-N,C(3'))iridium(III)(μ-chloro)]
  参考文献：
  名称：

  Tuning iridium(III) complexes containing 2-benzo[b]thiophen-2-yl-pyridine based ligands in the red region

  摘要：

  Synthesis and characterization of four iridium(III) complexes containing 2-benzo[b]thiophen-2-yl-pyridine based ligands are reported. The absorption, emission, electrochemistry, and thermostability of the complexes were systematically investigated. The (btmp)(2)Ir(acac) (btmp = 2-benzo[b]thiophen-2-yl-4-methyl-pyridyl, acac = acetyl acetone) was characterized using X-ray crystallography. Calculation on the electronic ground state for (btmp)(2)Ir(acac) was carried out using B3LYP density functional theory, HOMO levels are a mixture of Ir and btmp ligand orbitals, while the LUMO is predominantly btmp ligand based. Introduction of substituents (CH3, CF3) into pyridyl ring in a typical red emitter (btp)(2)Ir(acac) leads to a marked decrease in the sublimation temperature, which is more suitable for OLEDs process. Electrochemical studies showed that (btmp)(2)Ir(acac) has a slightly lower oxidation potential, but (btfmp)(2)Ir(acac), (btfmp)(2)Ir(dbm), and (btfmp)(2)Ir(pic) (btfmp = 2-benzo[b]thiophen-2-yl-5-trifluoromethyl-pyridine, dbm = dibenzoylmethane, pic = 2-picolinic acid) containing CF3 group are much difficult to oxidate than (btp)(2)Ir(acac). The emission characteristics of these complexes can be tuned by either changing the substituents and their position on 2-benzo[b]thiophen-2-yl-pyridine or using different monoanionic ligands, showing emission lambda(max) values from 604 to 638 nm in CH2Cl2 solution at room temperature. (c) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2007.03.023