[(κ2O,O-acetylacetonate)2Ir(OH)(pyridine)] | 913561-82-7

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: [(κ2O,O-acetylacetonate)2Ir(OH)(pyridine)]
• 英文别名: cis-(acetylacetonato)2Ir(OH)(pyridine)；cis-(acac)2Ir(OH)(Py)
• CAS: 913561-82-7；1260020-30-1
• 化学式: C₁₅H₂₀IrNO₅
• 分子量: 486.548
• InChiKey: QFVCSKFICYVLEX-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

• 作为反应物：
  描述：

  [(κ2O,O-acetylacetonate)2Ir(OH)(pyridine)] 、 苯 以 苯 为溶剂， 生成 [(phenyl)Ir(η2-O,O-acetylacetonate)2(pyridine)]
  参考文献：
  名称：

  Heterolytic CH Activation and Catalysis by an O-Donor Iridium−Hydroxo Complex

  摘要：

  A well-defined, O-donor ligated iridium hydroxide complex is reported that is competent for benzene CH activation and long-lived catalytic H/D exchange between benzene and water. An inverse dependence of the H/D exchange rate on added pyridine, a kinetic isotope effect (KIE) of 2.65 +/- 0.56 for CH activation with 1,3,5-trideuteriobenzene, a KIE of 1.07 +/- 0.24 with C6H6/C6D6, and DFT calculations are consistent with the CH activation proceeding via rate-determining benzene coordination followed by fast CH cleavage via a sigma-bond-metathesis transition state.

  DOI：

  10.1021/om060657e
• 作为产物：
  描述：

  吡啶 、 [(κ2O,O-acetylacetonate)2Ir(OCH3)(CH3OH)] 、 水 以 not given 为溶剂， 以99%的产率得到[(κ2O,O-acetylacetonate)2Ir(OH)(pyridine)]
  参考文献：
  名称：

  Heterolytic CH Activation and Catalysis by an O-Donor Iridium−Hydroxo Complex

  摘要：

  A well-defined, O-donor ligated iridium hydroxide complex is reported that is competent for benzene CH activation and long-lived catalytic H/D exchange between benzene and water. An inverse dependence of the H/D exchange rate on added pyridine, a kinetic isotope effect (KIE) of 2.65 +/- 0.56 for CH activation with 1,3,5-trideuteriobenzene, a KIE of 1.07 +/- 0.24 with C6H6/C6D6, and DFT calculations are consistent with the CH activation proceeding via rate-determining benzene coordination followed by fast CH cleavage via a sigma-bond-metathesis transition state.

  DOI：

  10.1021/om060657e