[IrCl(CO)(triphenylphosphine)2(CH2CHCHC(PPh3)CH)]BF4 | 1233725-33-1

• 英文名称: [IrCl(CO)(triphenylphosphine)2(CH2CHCHC(PPh3)CH)]BF4
• CAS: 1233725-33-1
• 化学式: BF₄*C₆₀H₅₀ClIrOP₃
• 分子量: 1194.46
• InChiKey: RHFCEQMSPSYXHY-WCFJYHPFSA-M

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：

  [IrCl(CO)(triphenylphosphine)2(CH2CHCHC(PPh3)CH)]BF4 、 溴 以 二氯甲烷 为溶剂， 以65%的产率得到[IrCl(CO)(triphenylphosphine)2(C(CH2Br)CHC(PPh3)CH)]BF4
  参考文献：
  名称：

  C−H Bond Activation and Subsequent C(sp²)−C(sp³) Bond Formation: Coupling of Bromomethyl and Triphenylphosphine in an Iridium Complex

  摘要：

  Treatment of HC CCH(OH)CH=CH2, with [IrHCl(CO)(PPh3)(3)]BF4 at room temperature afforded an iridacyclohexadiene, [Ir(CH=C(PPh3)CH=CHCH2)Cl(CO)(PPh3)(2)]BF4 (1). The reactivity of complex 1 had been investigated. Reaction of 1 with 1 equiv of bromine produced an iridacyclopentadiene, [Ir(CH=C(PPh3)CH=C(CH2BR))Cl(CO)(PPh3)(2)]BF4 (2). When excess bromine was used, iridacyclopentadiene 2 underwent subsequent intramolecular C(sp(2))-C(sp(3)) coupling between the exocyclic-CH2Br group and a phenyl of the PPh3 ligand, leading to the formation of a fused iridacycle complex, [Ir(CH=C(PPh3)C(Br)=C(CHBr))(P(C6H4)Ph-2)Cl(CO)PPh3]Br-3 (3). A mechanism for the formation of complex 3 starting; from 1 was proposed, in which the process involved a triple C-H activation as well as a rare C(sp(2))-C(sp(3)) reductive elimination.

  DOI：

  10.1021/om100187t
• 作为产物：
  描述：

  1-戊烯-4-炔-3-醇 、 [IrH(CO)Cl(PPh3)3]BF4 以 四氢呋喃 为溶剂， 以56%的产率得到[IrCl(CO)(triphenylphosphine)2(CH2CHCHC(PPh3)CH)]BF4
  参考文献：
  名称：

  C−H Bond Activation and Subsequent C(sp²)−C(sp³) Bond Formation: Coupling of Bromomethyl and Triphenylphosphine in an Iridium Complex

  摘要：

  Treatment of HC CCH(OH)CH=CH2, with [IrHCl(CO)(PPh3)(3)]BF4 at room temperature afforded an iridacyclohexadiene, [Ir(CH=C(PPh3)CH=CHCH2)Cl(CO)(PPh3)(2)]BF4 (1). The reactivity of complex 1 had been investigated. Reaction of 1 with 1 equiv of bromine produced an iridacyclopentadiene, [Ir(CH=C(PPh3)CH=C(CH2BR))Cl(CO)(PPh3)(2)]BF4 (2). When excess bromine was used, iridacyclopentadiene 2 underwent subsequent intramolecular C(sp(2))-C(sp(3)) coupling between the exocyclic-CH2Br group and a phenyl of the PPh3 ligand, leading to the formation of a fused iridacycle complex, [Ir(CH=C(PPh3)C(Br)=C(CHBr))(P(C6H4)Ph-2)Cl(CO)PPh3]Br-3 (3). A mechanism for the formation of complex 3 starting; from 1 was proposed, in which the process involved a triple C-H activation as well as a rare C(sp(2))-C(sp(3)) reductive elimination.

  DOI：

  10.1021/om100187t