[Pd(dba)(P(OPh)3)2] | 1526910-15-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 英文名称: [Pd(dba)(P(OPh)3)2]
• 英文别名: [Pd(dba)(P(OPh)₃)₂]
• CAS: 1526910-15-5
• 化学式: C₅₃H₄₄O₇P₂Pd
• 分子量: 961.296
• InChiKey: ARZROTNZAGHPQQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.8
• 重原子数：
  63.0
• 可旋转键数：
  18.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.04
• 拓扑面积：
  72.45
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  亚磷酸三苯酯 、 bis(dibenzylideneacetone)-palladium⁽⁰⁾ 以 二氯甲烷 为溶剂， 反应 0.5h， 以74%的产率得到[Pd(dba)(P(OPh)3)2]
  参考文献：
  名称：

  Equilibrium Study of Pd(dba)₂ and P(OPh)₃ in the Pd-Catalyzed Allylation of Aniline by Allyl Alcohol

  摘要：

  Reaction of Pd(dba)(2) and P(OPh)(3) shows a unique equilibrium where the Pd[P(OPh)(3)](3) complex is favored over both Pd(dba)[P(OPh)(3)](2) and Pd[P(OPh)(3)](4) complexes at room temperature. At a lower temperature, Pd[P(OPh)(3)](4) becomes the most abundant complex in solution. X-ray studies of Pd[P(OPh)(3)](3) and Pd(dba)[P(OPh)(3)](2) complexes show that both complexes have a trigonal geometry with a Pd-P distance of 2.25 angstrom due to the pi-acidity of the phosphite ligand. In solution, pure Pd(dba)[P(OPh)(3)](2) complex equilibrates to the favored Pd[P(OPh)(3)](3) complex, which is the most stable complex of those studied, and also forms the most active catalytic species. This catalyst precursor dissociates one ligand to give the reactive Pd[P(OPh)(3)](2), which performs an oxidative addition of nonmanipulated allyl alcohol to generate the pi-allyl-Pd[P(OPh)(3)](2) intermediate according to ESI-MS

  DOI：

  10.1021/om4009873
• 作为试剂：
  描述：

  烯丙醇 、 苯胺 在 [Pd(dba)(P(OPh)3)2] 作用下， 以 氘代苯 为溶剂， 生成 N-烯丙基苯胺 、 N,N-二烯丙苯胺
  参考文献：
  名称：

  Equilibrium Study of Pd(dba)₂ and P(OPh)₃ in the Pd-Catalyzed Allylation of Aniline by Allyl Alcohol

  摘要：

  Reaction of Pd(dba)(2) and P(OPh)(3) shows a unique equilibrium where the Pd[P(OPh)(3)](3) complex is favored over both Pd(dba)[P(OPh)(3)](2) and Pd[P(OPh)(3)](4) complexes at room temperature. At a lower temperature, Pd[P(OPh)(3)](4) becomes the most abundant complex in solution. X-ray studies of Pd[P(OPh)(3)](3) and Pd(dba)[P(OPh)(3)](2) complexes show that both complexes have a trigonal geometry with a Pd-P distance of 2.25 angstrom due to the pi-acidity of the phosphite ligand. In solution, pure Pd(dba)[P(OPh)(3)](2) complex equilibrates to the favored Pd[P(OPh)(3)](3) complex, which is the most stable complex of those studied, and also forms the most active catalytic species. This catalyst precursor dissociates one ligand to give the reactive Pd[P(OPh)(3)](2), which performs an oxidative addition of nonmanipulated allyl alcohol to generate the pi-allyl-Pd[P(OPh)(3)](2) intermediate according to ESI-MS

  DOI：

  10.1021/om4009873