[(Cp*)IrCl2(1,2,3-trimethylimidazolium(-H))] | 956408-19-8

• 英文名称: [(Cp*)IrCl2(1,2,3-trimethylimidazolium(-H))]
• CAS: 956408-19-8
• 化学式: C₁₆H₂₅Cl₂IrN₂
• 分子量: 508.514
• InChiKey: KLMZETBHDCJHNI-UHFFFAOYSA-L

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：

  bis[dichloro(pentamethylcyclopentadienyl)iridium(III)] 、 1,2,3-三甲基咪唑碘化物 在 Ag₂O 作用下， 以 二氯甲烷 为溶剂， 以22%的产率得到[(Cp*)IrCl2(1,2,3-trimethylimidazolium(-H))]
  参考文献：
  名称：

  Aliphatic versus Aromatic C−H Activation in the Formation of Abnormal Carbenes with Iridium:  A Combined Experimental and Theoretical Study

  摘要：

  The metalation of a series of C2-Me-substituted monoimidazolium and bisimidazolium salts to [Cp*IrCl2](2) is described. The reaction of the monoimidazolium salt provides the species Cp*Ir(aNHC)Cl-2, in which the NHC shows an abnormal coordination mode. The use of the bisimidazolimn salt provides different reaction patterns depending on the linker length between the two azoliurn rings. For the methylene-linked bisimidazoliurn salt, the only compound obtained shows an unusual type of coordination in which the chelating ligand is coordinated through an abnormal NHC and a methylene group resulting from the CH activation of the C2-Me group. For the ethylene-linked bisimidazolium salt, a similar product is obtained, together with the chelating bis-abnormal-NHC species. All compounds have been fully characterized by usual spectroscopic techniques, and X-ray molecular structures are described. The formation of the reaction products, in the case of the methylene linker, has been rationalized by means of DFT calculations with inclusion of solvent effects (PCM). The calculations could not discriminate the nature of the first metalation between direct deprotonation of the ligand by the base and metalation through C-H activation at In However both cases point to a kinetic preference for first metalation at the C2-Me group. The second metalation process is the result of kinetically preferred C-H activation at the C5 position.

  DOI：

  10.1021/om7006979