bis[1-(5'-trifluoromethyl)phenylisoquinolinato-N,C(2')]iridium(III) (acetylacetonate) | 910923-32-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: bis[1-(5'-trifluoromethyl)phenylisoquinolinato-N,C(2')]iridium(III) (acetylacetonate)
• CAS: 910923-32-9
• 化学式: C₃₇H₂₅F₆IrN₂O₂
• 分子量: 835.828
• InChiKey: MQWMRSFOBJIWLO-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：

  氯化铱(III) 水合物 、 1-(3-(trifluoromethyl)phenyl)isoquinoline 、 乙酰丙酮 在 sodium carbonate 作用下， 以 乙二醇乙醚 、 水 为溶剂， 以34.26%的产率得到bis[1-(5'-trifluoromethyl)phenylisoquinolinato-N,C(2')]iridium(III) (acetylacetonate)
  参考文献：
  名称：

  Studies of the 5‘-Substituted Phenylisoquinoline-Based Iridium Complexes Using Density Functional Theory

  摘要：

  To examine the effects of coordination sites and the nature of ligands reported for color-tuning of a few cyclometalated Ir(III) complexes, a series of 3'-substituted (F, CH3, OCH3, and CF3) phenylisoquinoline (piq) ligands were synthesized and successfully used to prepare iridium complexes, including bis[1-(5'-methyl) phenylisoquinolinato-N,C-2'] iridium(III) (acetylacetonate) (6a1), bis[1-(5'-trifluoromethyl) phenylisoquinolinato-N, C-2'] iridium(III) (acetylacetonate) (6a2), bis[1-(5'-methoxy) phenylisoquinolinato-N, C-2']iridium( III) (acetylacetonate) (6a3), and bis[1-(5'-fluoro) phenylisoquinolinato-N, C-2'] iridium(III) (acetylacetonate) (6a4). Density functional theory results indicate that two conflicting effects, electronic and steric, can be applied to account for the substitution-sensitive coordination sites of piq: the methoxyl- or fluoro-substituted ligand generates both 2'-coordinated and 6'-coordinated isomers. Coordination of methoxy substitution prefers 6'-coordination of piq dominated by steric effects, while coordination of fluoro substitution prefers 2'-coordination, arising from better back-donation of the iridium center. Correlations of HOMO-LUMO gaps with electroluminescence (EL) data are discussed. More importantly, the EL data are well predicted by time-dependent density functional theory calculations.

  DOI：

  10.1021/om060323p