triphenylphosphine(η1-acetato)(η2-(methylthio)(ethoxycarbonyl)methyl)palladium(II) | 287183-76-0

• 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: triphenylphosphine(η1-acetato)(η2-(methylthio)(ethoxycarbonyl)methyl)palladium(II)
• 英文别名: ethyl 2-methylsulfanylacetate;palladium(2+);triphenylphosphane;acetate
• CAS: 287183-76-0
• 化学式: C₂₅H₂₇O₄PPdS
• 分子量: 560.947
• InChiKey: JGFSQZGZIZRYCX-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为反应物：
  描述：

  triphenylphosphine(η1-acetato)(η2-(methylthio)(ethoxycarbonyl)methyl)palladium(II) 、 三苯基膦 以 N,N-二甲基甲酰胺-d7 为溶剂， 以0%的产率得到钯
  参考文献：
  名称：

  Reactivity of [Pd3(μ-OAc)3(μ,η2-MeSCHCO2Et-C,S)3] in the presence of triphenylphosphine: a model of the early steps of the Pd/PR3-catalysed Heck reaction

  摘要：

  The stable complex [Pd(eta(1)-OAc)(eta(2)-MeSCHCO2Et-C,S)(PPh3)] (2) is readily formed by addition of triphenylphosphine to [Pd-3(mu-OAc)(3)(mu,eta(2)-MeSCHCO2Et-C,S)(3)] (1.1 P:Pd) in acetone. It crystallizes in the monoclinic space group C2/c, with Z = 8, a = 145.08(2), b = 109.82(1), c = 306.33(3) pm and beta = 96.3(1)degrees, R(F) = 0.026, R-w (F-2)= 0.0765. The coordination of a second triphenylphosphine to the palladium atom leads to [Pd(eta(1)-OAc){CH(SMe)CO2Et}(PPh3)(2)] (3). Whereas 2 appears to be remarkably stable, 3, after a slow reductive elimination, evolves mainly to [Pd(eta(2)-MeSCHCO2Et-C,S)(PPh3)(2)](-). Zero-valent palladium species can also be generated by electrochemical reduction of 3. The rate constant for the oxidative addition of iodobenzene to the electrogenerated palladium(0) species has been estimated. (C) 2000 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-328x(00)00063-2
• 作为产物：
  描述：

  [Pd3(μ-O2CCH3)3(μ-MeSCHCOOEt)3] 、 三苯基膦 以 丙酮 为溶剂， 以60%的产率得到triphenylphosphine(η1-acetato)(η2-(methylthio)(ethoxycarbonyl)methyl)palladium(II)
  参考文献：
  名称：

  Reactivity of [Pd3(μ-OAc)3(μ,η2-MeSCHCO2Et-C,S)3] in the presence of triphenylphosphine: a model of the early steps of the Pd/PR3-catalysed Heck reaction

  摘要：

  The stable complex [Pd(eta(1)-OAc)(eta(2)-MeSCHCO2Et-C,S)(PPh3)] (2) is readily formed by addition of triphenylphosphine to [Pd-3(mu-OAc)(3)(mu,eta(2)-MeSCHCO2Et-C,S)(3)] (1.1 P:Pd) in acetone. It crystallizes in the monoclinic space group C2/c, with Z = 8, a = 145.08(2), b = 109.82(1), c = 306.33(3) pm and beta = 96.3(1)degrees, R(F) = 0.026, R-w (F-2)= 0.0765. The coordination of a second triphenylphosphine to the palladium atom leads to [Pd(eta(1)-OAc){CH(SMe)CO2Et}(PPh3)(2)] (3). Whereas 2 appears to be remarkably stable, 3, after a slow reductive elimination, evolves mainly to [Pd(eta(2)-MeSCHCO2Et-C,S)(PPh3)(2)](-). Zero-valent palladium species can also be generated by electrochemical reduction of 3. The rate constant for the oxidative addition of iodobenzene to the electrogenerated palladium(0) species has been estimated. (C) 2000 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-328x(00)00063-2