benzene;palladium(2+);triphenylphosphane;tetrafluoroborate | 172220-27-8

• 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: benzene;palladium(2+);triphenylphosphane;tetrafluoroborate
• CAS: 172220-27-8
• 化学式: BF₄*C₄₂H₃₅P₂Pd
• 分子量: 794.912
• InChiKey: UOVKUAMOYZKDNG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.67
• 重原子数：
  50
• 可旋转键数：
  6
• 环数：
  7.0
• 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：
  6

反应信息

• 作为产物：
  描述：

  iodophenylbis(triphenylphosphine)palladium 、 silver tetrafluoroborate 以 二氯甲烷 为溶剂， 以62%的产率得到benzene;palladium(2+);triphenylphosphane;tetrafluoroborate
  参考文献：
  名称：

  乙酸离子对钯（0）配合物的连接作用：Heck反应中以苯基碘化物和PhPd（OAc）（PPh3）2为中介的氧化加成机理的后果

  摘要：

  Addition of acetate anions to solutions of Pd-0(PPh(3))(4) results in the formation of anionic species in which the acetate ion coordinates the palladium(0) center, Pd-0(PPh(3))(3)(OAc)(-), which is in equilibrium with the less ligated complex, Pd-0(PPh(3))(2)(OAc)(-). The latter undergoes oxidative addition with phenyl iodide to afford a mixture of PhPdI(PPh(3))(2) and PhPd(OAc)-(PPh(3))(2). Acetate ions react with PhPdI(PPh(3))(2) to afford PhPd(OAc)(PPh(3))(2). Mixtures ofPd(OAc)(2) and nPPh(3) (n greater than or equal to 4), commonly used as catalysts in Heck reactions, afford a palladium(0) complex that is ligated by one acetate ion, yielding the anionic species Pd-0(PPh(3))(3)(OAc)(-) and Pd-0(PPh(3))(2)(OAc)(-). The latter reacts with phenyl iodide. However, this reaction does not afford the expected PhPdI(PPh3)2 complex but instead affords PhPd(OAc)(PPh(3))(2). Reaction of PhPd(OAc)(PPh(3))(2) with styrene results in the formation of stilbene, demonstrating that PhPd(OAc)(PPh(3))2 is an intermediate in the Heck reaction.

  DOI：

  10.1021/om00012a029