[Mo(η5-C5H5)(dppe)(CO)(CCPh)] | 258867-46-8

• 英文名称: [Mo(η5-C5H5)(dppe)(CO)(CCPh)]
• 英文别名: [Mo(CCPh)(CO)(Ph2PCH2CH2PPh2)(cyclopentadienyl)]
• CAS: 258867-46-8
• 化学式: C₄₀H₃₄MoOP₂
• 分子量: 688.597
• InChiKey: MYLZBBAGZIJLIX-UHFFFAOYSA-N

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：
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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：

  ferrocenium hexafluorophosphate 、 [Mo(η5-C5H5)(dppe)(CO)(CCPh)] 以 二氯甲烷 为溶剂， 生成 [Mo(CCPh)(CO)(Ph2PCH2CH2PPh2)(cyclopentadienyl)]PF6
  参考文献：
  名称：

  Synthesis, Redox Chemistry, and Electronic Structure of the Alkynyl Cyclopentadienyl Molybdenum Complexes [Mo(C≡CR)(CO)(L₂)Cp′]ⁿ⁺ (n = 0 or 1; R = Ph or C₆H₄-4-Me, L₂ = Ph₂PCH₂CH₂PPh₂ or 2PMe₃, Cp′ = Cp or Cp*)

  摘要：

  Two series of bis-phosphine-substituted cyclopentadienyl molybdenum alkynyl complexes, [Mo (C CR)(CO)(dppe)Cp'] and trans-[Mo(C CR)(CO)(PMe3)(2)Cp'] (R = Ph or C6H4-4-Me, dppe = Ph2PCH2CH2PPh2, Cp' = Cp or Cp*), have been prepared and structurally characterized. One-electron oxidation to the 17-electron radical cations has been investigated by cyclic voltammetry and, for selected Cp* derivatives, by spectroelectrochemical IR and UV-visible methods. Through a combination of experimental measurements (IR and EPR spectroscopy) and DFT-based calculations some important differences between the two series of complexes [Mo(C CR)(CO)(dppe)Cp'] and trans-[Mo(C CR)(CO)(PMe3)(2)Cp'] have been established. In particular, the change in molecular geometry leads to enhanced alkynyl character in the HOMO of [Mo(C CR)(CO)(dppe)Cp'] when compared with the largely metal-centered HOMO of trans-[Mo(C CR)(CO)(PMe3)(2)Cp'].

  DOI：

  10.1021/om200229c
• 作为产物：
  描述：

  (η(5)-C5H5)Mo(1,2-bis(diphenylphosphino)ethane)(CO)Cl 、 lithium phenylacetylide 以 四氢呋喃 为溶剂， 以61%的产率得到[Mo(η5-C5H5)(dppe)(CO)(CCPh)]
  参考文献：
  名称：

  钼配合物中碳甲氧基和亚乙烯基配体的偶联

  摘要：

  用MeONa处理[Cp（dppe）（CO）Mo C C（Ph）CH 2 CH CH 2 ] I（2）会在末端CO配体发生亲核攻击。随后是所得的甲氧基与亚乙烯基配体的Cα偶联反应，并与末端烯烃配位，得到Cp（dppe）MoC（COOMe）C（Ph）CH 2 CH CH 2（5）。当用MeONa处理[Cp（dppe）（CO）Mo C C（Ph）CH 2 Ph] I（3）时，观察到相似的偶联，但反应得到了中性烯丙基络合物Cp（dppe）Mo [CH（COOMe） C（Ph）CHPh]（6）。配合物5和6的结构已经通过X射线衍射分析确定。

  DOI：

  10.1021/om9907167