| 1386396-08-2

• CAS: 1386396-08-2；216780-44-8
• 化学式: BF₄*C₅₅H₄₇IrOP₃
• 分子量: 1095.92
• InChiKey: FTMKHOBJKVSSCW-UHFFFAOYSA-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

• 作为反应物：
  描述：

  在 triethylamine 作用下， 以 氘代四氢呋喃 为溶剂， 生成 carbonylhydridotris(triphenylphosphine)iridium(I)
  参考文献：
  名称：

  Synthesis of Iridaboratranes Bearing Phosphine-Tethered Borane: Reversible CO/PR₃ (R = Me, OMe, OEt) Substitution Reactions Induced by a σ-Electron-Acceptor Borane Ligand

  摘要：

  The iridaboratrane [{o-(Ph2P)C6H4}(3)B]IrH(CO) (1-Ir), bearing phosphine-tethered borane, was synthesized via phosphine ligand exchange between the tris(triphenylphosphine) carbonyl hydride IrH(CO)(PPh3)(3) (2-Ir) and the tris(phosphine)borane {o-(Ph2P)C6H4}(3)B (3). 1-Ir was fully characterized on the basis of its H-1, B-11, and P-31 NMR spectra, X-ray diffraction analysis, and elemental analysis. Density functional theory calculations revealed the important properties of the a-acceptor borane ligand that led to its unique electron distribution in 1-Ir. The borane ligand extracts a significant amount of electron density from the iridium center, but the iridium center maintains an electron density similar to that of the boron-free compound 2-Ir by decreasing pi back-donation from Ir to CO and strengthening the donation from the phosphorus atom (or by weakening the d(metal)-sigma*(P-R) interaction). The properties of the borane ligand can promote the reversible CO/PR3 (R = Me, OMe, OEt) substitution reaction.

  DOI：

  10.1021/om300216g
• 作为产物：
  描述：

  carbonylhydridotris(triphenylphosphine)iridium(I) 、 4-fluorobenzenediazonium tetrafluoroborate 在 air 作用下， 以 丙酮 、 甲苯 为溶剂， 以43%的产率得到
  参考文献：
  名称：

  Aryldiazenido, aryldiazene, and arylhydrazido complexes. Further studies of ortho-metalated iridium complexes derived from reactions of aryldiazonium ions with IrH(CO)(PPh3)3 and IrH(CO)2(PPh3)2

  摘要：

  DOI：

  10.1016/s0022-328x(00)98634-0