[Pd(η2-methyl (4-nitrophenyl)propynoate)(neocuproine)] | 1047665-11-1

• 英文名称: [Pd(η2-methyl (4-nitrophenyl)propynoate)(neocuproine)]
• 英文别名: [Pd(η2-pna)(neoc)]
• CAS: 1047665-11-1
• 化学式: C₂₄H₁₉N₃O₄Pd
• 分子量: 519.853
• InChiKey: TVOCATAIQTYVGA-UHFFFAOYSA-N

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

• 作为产物：
  描述：

  [Pd(dimethyl fumarate)(2,9-dimethyl-1,10-phenanthroline)] 、 methyl 3-(4-nitrophenyl)-2-propynoate 以 氯仿 为溶剂， 生成 [Pd(η2-methyl (4-nitrophenyl)propynoate)(neocuproine)]
  参考文献：
  名称：

  Mechanistic and Kinetic Investigation on the Formation of Palladacyclopentadiene Complexes. A Novel Interpretation Involving a Bimolecular Self-Reaction of a Monoalkyne Intermediate

  摘要：

  The stoichiometric reaction between the complex [Pd(eta(2)-dmfu)(BiPy)] (dmfu = dimethylfumarate; BiPy = 2,2'-bipyridine) and the deactivated alkynes dmbd (dimethyl-2-butynedioate) and pna (methyl (4-nitrophenyl)propynoate), providing the respective palladacyclopentadienes, was investigated. The mechanism leading to the palladacyclopentadiene derivative involves a bimolecular self-rearrangement of the monoalkyne intermediate [Pd(eta(2)-alk)(BiPy)] (alk = dmbd, pna), followed by the customary attack of the free alkyne on the intermediate [Pd(eta(2)-alk)(BiPy)] itself and on the elusive and highly reactive "naked palladium" [Pd(BiPy)(0)] formed. The alkyne pna proved to be less effective in the displacement of dmfu than dmbd. The reaction under stoichiometric equimolar conditions of the latter with [Pd(eta(2)-dmfu)(BiPy)] allows the direct determination of the bimolecular self-reaction rate constant k(c) and consequently the assessment of all the rate constants involved in the overall mechanistic network.

  DOI：

  10.1021/om8002398