iron(2+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;1,2,3,4-tetramethyl-5-methylcyclopenta-1,3-diene;tetraphenylboranuide | 330187-20-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: iron(2+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;1,2,3,4-tetramethyl-5-methylcyclopenta-1,3-diene;tetraphenylboranuide
• CAS: 330187-20-7
• 化学式: C₂₀H₂₉Fe*C₂₄H₂₀B
• 分子量: 644.531
• InChiKey: ZESPQSHJXOCKTQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.83
• 重原子数：
  46
• 可旋转键数：
  4
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  iron(2+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;1,2,3,4-tetramethyl-5-methylcyclopenta-1,3-diene;tetraphenylboranuide 生成
  参考文献：
  名称：

  Synthesis, crystal and molecular structure of [{C5Me5FeC5Me4CH2}+B{C6H3(CF3)2}4−], the first example of a structurally characterized primary ferrocenylcarbocation

  摘要：

  The: synthesis and the first X-ray structural study of a salt of the primary ferrocenylcarbocation [{C5Me5MC5Me4CH2}(+) B{C6H3(CF3)(2)}(4)(-)] (M = Fe, 1a) are reported. The C-Cp-C-alpha bond shows considerable inclination relative to the plane of the cyclopentadienyl ring so that the C-alpha atom becomes closer to the metal centre, the inclination angle alpha being equal to 23.6 degrees. The Fe-C-alpha distance (2.567(12) Angstrom) is still significantly longer than the covalent Fe-C sigma -bond, which may be considered as an indication that the donor-acceptor interaction of the carbocationic centre with the metal electron pair is substantially weaker than in the earlier studied Ru- and Os-analogues (Ib, Ic) wherein the positive charge was mostly localized on the metal centre (metallonium cations). Thus, complex 1a obviously preserves much more of the carbocationic state than its heavier analogues. (C) 2000 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-328x(00)00566-0
• 作为产物：
  描述：

  nonamethylmethoxyferrocene 、 四苯硼钠 在 CF₃COOH 作用下， 以 溶剂黄146 为溶剂， 以86%的产率得到iron(2+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;1,2,3,4-tetramethyl-5-methylcyclopenta-1,3-diene;tetraphenylboranuide
  参考文献：
  名称：

  Synthesis, crystal and molecular structure of [{C5Me5FeC5Me4CH2}+B{C6H3(CF3)2}4−], the first example of a structurally characterized primary ferrocenylcarbocation

  摘要：

  The: synthesis and the first X-ray structural study of a salt of the primary ferrocenylcarbocation [{C5Me5MC5Me4CH2}(+) B{C6H3(CF3)(2)}(4)(-)] (M = Fe, 1a) are reported. The C-Cp-C-alpha bond shows considerable inclination relative to the plane of the cyclopentadienyl ring so that the C-alpha atom becomes closer to the metal centre, the inclination angle alpha being equal to 23.6 degrees. The Fe-C-alpha distance (2.567(12) Angstrom) is still significantly longer than the covalent Fe-C sigma -bond, which may be considered as an indication that the donor-acceptor interaction of the carbocationic centre with the metal electron pair is substantially weaker than in the earlier studied Ru- and Os-analogues (Ib, Ic) wherein the positive charge was mostly localized on the metal centre (metallonium cations). Thus, complex 1a obviously preserves much more of the carbocationic state than its heavier analogues. (C) 2000 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-328x(00)00566-0