fac,cis-[Ir(PCy3)(py)3(H)2]BF4 | 1192178-24-7

• 英文名称: fac,cis-[Ir(PCy3)(py)3(H)2]BF4
• CAS: 1192178-24-7
• 化学式: BF₄*C₃₃H₅₀IrN₃P
• 分子量: 798.778
• InChiKey: PLHMAHZMYZQAMY-UHFFFAOYSA-N

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：
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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：

  氢气 、 吡啶 、 (1,5-cyclooctadiene)(pyridine)(tricyclohexylphosphine)iridium (I) tetrafluoroborate 以 氘代甲醇 为溶剂， 生成 fac,cis-[Ir(PCy3)(py)3(H)2]BF4
  参考文献：
  名称：

  Spontaneous Transfer of Parahydrogen Derived Spin Order to Pyridine at Low Magnetic Field

  摘要：

  The cationic iridium complex [Ir(COD)(PCy3)(py)]BF4 (1) is shown to react with dihydrogen in the presence of pyridine (py) to form the dihydride complex fac,cis[Ir(PCy3)(Py)(3)(H)(2)]BF4 (2). Complex 2 undergoes rapid exchange of the two bound pyridine ligands which are trans to hydride with free pyridine; the activation parameters for this process in methanol are Delta H double dagger = 97.4 +/- 9 kJ mol(-1) and Delta S double dagger = 84.3 +/- 1 J K-1 mol(-1). When parahydrogen is employed as a source of nuclear spin polarization, spontaneous magnetization transfer proceeds in low magnetic field from the two nascent hydride ligands of 2 to its other NMR active nuclei. Upon interrogation. by NMR spectroscopy in a second step, signal enhancements in excess of 100 fold are observed for the H-1, C-13 and N-15 resonances of free pyridine after ligand exchange. The degree of signal enhancement in the free substrate is increased by employing electronically rich and sterically encumbered phosphine ligands such as PCy3, PCy2Ph, or (PPr3)-Pr-i and by optimizing the strength of the Magnetic field in which polarization transfer occurs.

  DOI：

  10.1021/ja903601p