Rh2(acetato)2[(p-CH3C6H3)P(p-CH3C6H4)2]2(H2O)2 | 138459-81-1

• 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: Rh2(acetato)2[(p-CH3C6H3)P(p-CH3C6H4)2]2(H2O)2
• CAS: 138459-81-1；138459-74-2
• 化学式: C₄₆H₅₀O₆P₂Rh₂
• 分子量: 966.658
• InChiKey: YLPWUIDNPZIUDF-UHFFFAOYSA-L

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：

  吡啶 、 Rh2(acetato)2[(p-CH3C6H3)P(p-CH3C6H4)2]2(H2O)2 以 not given 为溶剂， 生成 Rh2(acetato)2[(p-CH3C6H3)P(p-CH3C6H4)2]2Py2
  参考文献：
  名称：

  Determination of Equilibrium Constants and Computational Interaction Energies for Adducts of [Rh₂(RCO₂)_4-n(PC)_n] (n = 0−2) with Lewis Bases

  摘要：

  Properties of dirhodium catalysts with cyclometalated aryl phosphine ligands have been studied. We report here the study of the acid-base reaction of Rh-2(RCO2)(2)(PC)(2)(H2O)(2) catalysts (PC = cyclometalated aryl phosphine) with different Lewis bases. The determination of the equilibrium constants of these reactions can be used to study to which extent the properties of the axial coordination site of the catalyst, considered the active site, are affected by modification of the metalated phosphines, the carboxylate ligands, or the incoming axial ligand. The trends in the computational density functional theory interaction energies show good agreement with the major trends in the equilibrium constants, thus enabling a further study of the influence of the modification of the ligand core.

  DOI：

  10.1021/ic062171w
• 作为产物：
  描述：

  在 water 作用下， 以 正己烷 、 二氯甲烷 为溶剂， 以>99的产率得到Rh2(acetato)2[(p-CH3C6H3)P(p-CH3C6H4)2]2(H2O)2
  参考文献：
  名称：

  Lahuerta, Pascual; Payá, Jorge; Pellinghelli, Maria Angela, Inorganic Chemistry, 1992, vol. 31, # 7, p. 1224 - 1232

  摘要：

  DOI：