[(1-isoquinolinecarboxylate)Ir(C6H4C3H(Me)2N2)2] | 843611-37-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: [(1-isoquinolinecarboxylate)Ir(C6H4C3H(Me)2N2)2]
• CAS: 843611-37-0；850421-90-8
• 化学式: C₃₂H₂₈IrN₅O₂
• 分子量: 706.827
• InChiKey: RYNNVAYXJJOUMA-UHFFFAOYSA-M

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

• 作为产物：
  描述：

  异喹啉羧酸 、 3,5-二甲基-1-苯基吡唑 、 氯化铱(III) 水合物 在 Na₂CO₃ 作用下， 以 乙二醇乙醚 、 乙二醇甲醚 、 水 为溶剂， 生成 [(1-isoquinolinecarboxylate)Ir(C6H4C3H(Me)2N2)2]
  参考文献：
  名称：

  Color Tuning of Cyclometalated Iridium Complexes through Modification of Phenylpyrazole Derivatives and Ancillary Ligand Based on ab Initio Calculations

  摘要：

  Various iridium complexes consisting of phenylpyrazole (ppz) ligands, and isoquinolinecarboxylic acids (iq) as ancillary ligands were designed by energy band-gap calculations via ab initio calculations and synthesized to give rise to various emission wavelengths as expected. Fine color tuning was achieved through varying the position of the methyl substituent on the phenylpyrazole moiety with HOMO electron densities. Additional color tuning was made possible by altering the LUMO through the use of different ancillary ligands such as 1-isoquinolinecarboxylic acid (1iq) and 3-isoquinolinecarboxylic acid (3iq).

  DOI：

  10.1021/om049419e