[Mo(CCC6H4-4-Me)(CO)(Ph2PCH2CH2PPh2)(pentamethylcyclopentadienyl)](1+) | 1312615-64-7

• 英文名称: [Mo(CCC6H4-4-Me)(CO)(Ph2PCH2CH2PPh2)(pentamethylcyclopentadienyl)](1+)
• CAS: 1312615-64-7
• 化学式: C₄₆H₄₆MoOP₂
• 分子量: 772.758
• InChiKey: NXACAROFNCIQAS-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：

  [Mo(CCC6H4-4-Me)(CO)(Ph2PCH2CH2PPh2)(pentamethylcyclopentadienyl)] 在 n-Bu₄NPF₆ 作用下， 以 二氯甲烷 为溶剂， 生成 [Mo(CCC6H4-4-Me)(CO)(Ph2PCH2CH2PPh2)(pentamethylcyclopentadienyl)](1+)
  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