| 1448722-15-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• CAS: 1448722-15-3
• 化学式: C₄₉H₆₉IrN₂P₂
• 分子量: 940.268
• InChiKey: CTNYPIPZCWGLPD-RUKMZWFWSA-N

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：

  、 苯胺 生成
  参考文献：
  名称：

  Mechanism of N–H Bond Cleavage of Aniline by a Dearomatized PNP-Pincer Type Phosphaalkene Complex of Iridium(I)

  摘要：

  Detailed mechanistic investigations using kinetic and theoretical methods have been conducted for deprotonative N-H bond cleavage of p-YC6H4NH2 (Y = H, MeO, Me, Cl, Br, NO2) by [K(18-crown-6)][Ir(Cl)(PPEP*)] (1a) bearing a dearomatized PNP-pincer type phosphaalkene ligand (PPEP*) to afford [Ir(NHC6H4Y)(PPEP)] (2) with an aromatized ligand (PPEP). While 1a is in equilibrium with [K(18-crown-6)]Cl (3) and [Ir(PPEP*)] (4) in solution, the N-H bond cleavage proceeds via association of la with aniline, where the coordination of aniline to iridium is insignificant; instead, aniline is associated with PPEP* by hydrogen bonding. In contrast, the N-H bond cleavage of ammonia proceeds via the pentacoordinate intermediate [Ir(Cl)(NH3)(PPEP*)]. The difference between the N-H bond cleavage processes of aniline and ammonia is examined by DFT calculations.

  DOI：

  10.1021/om401053j