(PNP)Ir(C6H5)Cl | 872682-21-8

• 英文名称: (PNP)Ir(C6H5)Cl
• CAS: 872682-21-8
• 化学式: C₃₂H₄₅ClIrNP₂
• 分子量: 733.337
• InChiKey: ZPSBFIZPCYSIIC-UHFFFAOYSA-M

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：

  (PNP)Ir(C6H4Cl)H 以 not given 为溶剂， 生成 (PNP)Ir(C6H5)Cl
  参考文献：
  名称：

  Halobenzenes and Ir(I):  Kinetic C−H Oxidative Addition and Thermodynamic C−Hal Oxidative Addition

  摘要：

  A (PNP)Ir fragment undergoes facile, room-temperature oxidative addition of C-H bonds in arenes and haloarenes in preference to aromatic carbon-halogen bonds. This preference, however, is determined to be kinetic in nature. Oxidative addition of C-Cl and C-Br is preferred thermodynamically. The products of the C-Cl or C-Br oxidative addition are separated from the C-H oxidative addition products by a high activation barrier and are only accessible at >100 degrees C. Of the C-H oxidative addition products of chlorobenzene, the isomer with the o-ClC6H4 ligand has the lowest energy.

  DOI：

  10.1021/ja0557637