[o-PPh2(C6H4)]3B | 1370084-96-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [o-PPh2(C6H4)]3B
• 英文别名: (o-(Ph2P)C6H4)3B；[2-Bis(2-diphenylphosphanylphenyl)boranylphenyl]-diphenylphosphane；[2-bis(2-diphenylphosphanylphenyl)boranylphenyl]-diphenylphosphane
• CAS: 1370084-96-0
• 化学式: C₅₄H₄₂BP₃
• 分子量: 794.66
• InChiKey: CHWPEJKHQDUHJG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.48
• 重原子数：
  58
• 可旋转键数：
  12
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  carbonylhydridotris(triphenylphosphine)iridium(I) 、 [o-PPh2(C6H4)]3B 以 甲苯 为溶剂， 以63%的产率得到
  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：

  (2-溴苯基)二苯基膦 在 正丁基锂 、 三氯化硼 作用下， 以 乙醚 、 正己烷 、 正庚烷 、 甲苯 为溶剂， 以2.42 g的产率得到[o-PPh2(C6H4)]3B
  参考文献：
  名称：

  Synthesis of Rhodaboratranes Bearing Phosphine-Tethered Boranes: Evaluation of the Metal–Boron Interaction

  摘要：

  A series of rhodaboratranes [{o(Ph2P)-C6H4}(3)BRhHn(CO)](m) (1, n = 1, m = 0; 4, n = 0, m = +1; 5, n = 0, m = -1) with different electron charges ranging from -1 to +1 have been synthesized. X-ray diffraction, IR, NMR, and DFT calculation studies have demonstrated that the sigma-acceptor borane ligand produces a unique electron distribution in these systems and significantly weakens the Rh-L bond (L = CO, PR3) trans to the boron. The reversible CO/PR3 (R = Me or Ph) substitution reactions of 1 and 5 are attributed to these properties.

  DOI：

  10.1021/om3000423