| 919782-13-1

• CAS: 919782-13-1
• 化学式: C₂₃H₂₈ClIrN₂
• 分子量: 560.162
• InChiKey: CVVVNNTVCBAXLB-SFRYUHGMSA-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：

  (3,5-dimethylphenyl)(1H-pyrrole-2-ylmethylene)amine 、 bis[dichloro(pentamethylcyclopentadienyl)iridium(III)] 在 NaCH₃COO 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  N−H versus C−H Activation of a Pyrrole Imine at {Cp*Ir}:  A Computational and Experimental Study

  摘要：

  Reaction of a pyrrole imine with [IrCl2Cp*](2)/NaOAc leads to N- H activation in preference to C-H activation at the pyrrole; howeVer, with the N- methylated ligand C- H activation occurs. Density functional calculations show that N- H bond activation is both kinetically and thermodynamically preferred to C- H activation. Both reactions occur with relatively low energy barriers by an electrophilic agostic interaction with the metal with simultaneous intramolecular hydrogen bonding with acetate leading to deprotonation Via a six- membered transition state.

  DOI：

  10.1021/om060863m