[NiCl{C₁₀H₅-2,10-(OPⁱPr₂)₂}Fe(cyclopentadienyl)]PF₆ | 1432017-17-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: [NiCl{C₁₀H₅-2,10-(OPⁱPr₂)₂}Fe(cyclopentadienyl)]PF₆
• 英文别名: [NiCl{C₁₀H₅-2,10-(OPⁱPr₂)₂}Fe(Cp)]PF₆；cyclopenta-1,3-diene;[3-di(propan-2-yl)phosphanyloxy-2H-naphthalen-2-id-1-yl]oxy-di(propan-2-yl)phosphane;iron(2+);nickel(2+);chloride;hexafluorophosphate
• CAS: 1432017-17-8
• 化学式: C₂₇H₃₈ClFeNiO₂P₂*F₆P
• 分子量: 751.499
• InChiKey: LRVYBFDSTOUERW-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  9.61
• 重原子数：
  41
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  二茂铁 、 ammonium hexafluorophosphate 、 [NiCl{C10H5-2,10-(OPiPr2)2}] 在 aluminum (III) chloride 作用下， 以 1,2-二氯乙烷 、 水 为溶剂， 反应 2.42h， 以61%的产率得到[NiCl{C₁₀H₅-2,10-(OPⁱPr₂)₂}Fe(cyclopentadienyl)]PF₆
  参考文献：
  名称：

  Coordination of 12-Electron Organometallic Fragments to the Arene Ring of Nonsymmetric Group 10 POCOP Pincer Complexes

  摘要：

  A series of heterobimetallic complexes have been prepared in good yields by,,6 coordination of [Cp*Ru](+), [CpRu](+), [CpFe](+), and [Cr(CO)(3)] fragments to the aromatic ring of nonsymmetric Ni(II), Pd(II), and Pt(II) naphthoresorcinate POCOP compounds, and the molecular structures of the new compounds have been unequivocally determined by single-crystal X-ray diffraction crystallography. The reaction is regiospecific, and only coordination at the noncyclometalated ring is observed. The coordination occurs in an orthogonal fashion, and as a consequence, the heterobimetallic species exhibit axial desymmetrization of the pincer fragment, generating molecules with planar chirality. In addition, the electronic properties of the metal center can be tuned by the effect of pi coordination of the second metal, as shown by electrochemical studies. The observed specificity of the reaction is discussed and supported with theoretical studies.

  DOI：

  10.1021/om400147x