(3-phenylpropanoyl)bis(triphenyl-l5-phosphaneyl)palladium(IV) chloride | 301539-38-8

• 英文名称: (3-phenylpropanoyl)bis(triphenyl-l5-phosphaneyl)palladium(IV) chloride
• 英文别名: trans-PdCl(COCH2CH2Ph)(PPh3)2
• CAS: 301539-38-8
• 化学式: C₄₅H₃₉ClOP₂Pd
• 分子量: 799.625
• InChiKey: SRXJFHBCQFCPLP-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 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：
  None
• 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：

  (3-phenylpropanoyl)bis(triphenyl-l5-phosphaneyl)palladium(IV) chloride 生成 钯
  参考文献：
  名称：

  On the mechanism of hydroesterification of styrene using an in situ-formed cationic palladium complex

  摘要：

  The mechanism of hydroesterification of styrene using in situ-formed Pd(OTs)(2)(PPh3)(2) from Pd(OAc)(2), PPh3 and TsOH in methanol has been investigated by isolation and characterisation of catalytically active intermediates. From reaction mixtures, Pd-hydridocarbonyl and Pd-acyl complexes were isolated and characterised, based on which a Pd hydride mechanism has been proposed. Formation of palladium hydride species has also been confirmed by P-31-NMR experiments. (C) 2000 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-328x(00)00041-3
• 作为产物：
  描述：

  四(三苯基膦)钯 、 3-苯丙酰氯 以 甲苯 为溶剂， 反应 18.0h， 以89%的产率得到(3-phenylpropanoyl)bis(triphenyl-l5-phosphaneyl)palladium(IV) chloride
  参考文献：
  名称：

  配体对钯-酰基络合物脱羰作用的影响

  摘要：

  支撑膦配体的扰动对（L n）Pd II（Cl）-氢肉桂酰基络合物（L = P t Bu 3，n = 1; L = PPh 3，n = 2; L = dppe，结合实验和理论研究了n = 1）的苯乙烯的合成。银和锌盐以及四[3,5-双（三氟甲基）苯基]硼酸钠从络合物中提取氯化物，可以提高苯乙烯形成的效率，根据以下L趋势：P t Bu 3 > dppe> PPh 3。DFT计算证实了实验结果，并提供了配体对反应步骤势垒和过渡态结构影响的见解。主要研究结果包括以下内容：氯化物抽象后稳定的中间形式，从该β -氢化物消除最受配体的选择，对于P低配位数吨卜3对于所有步骤的情况下降低反应障碍，和反式的处置在这种情况下，L = PPh 3的两个配体会导致苯乙烯生产效率低下。

  DOI：

  10.1021/acs.organomet.0c00584

文献信息

• Kinetics and mechanism of styrene hydroalkoxycarbonylation catalyzed by the complex PdCl2(Ph3P)2 in the presence of butanol
  作者：Yu. G. Noskov、A. I. Simonov、E. S. Petrov

  DOI：10.1007/bf02756067

  日期：2000.7

  The single-factor experiment method was used to study the kinetics of styrene hydrobutoxycarbonylation catalyzed by the complex PdCl2(Ph3P)(2) in dioxane (383 K, [BuOH] = 1-8 mol/l). The rates of accumulation of the regioisomeric reaction products as empirical functions of CO pressure and concentrations of styrene, triphenylphosphine, and the catalyst were found. The acyl complex (PhC2H4CO)PdCl(Ph3P)(2) was isolated from the reaction mixture. The assumed intermediate of an alcoholate mechanism, the (BuOOC)PdCl(Ph3P)(2) complex, is not formed by the reaction of PdCl2(Ph3P)(2) with CO and butanol. The set of data generally corresponds to a hydride mechanism of styrene hydrocarboxylation, which includes three key intermediates HPdClL2-n(CO)(n) (n = 0-2). A change in the solvation properties of the reaction medium due to the replacement of water by butanol affects the kinetic scheme of the process.