| 186267-31-2

• CAS: 186267-31-2
• 化学式: BF₄*C₂₂H₁₉FeRu
• 分子量: 527.114
• InChiKey: RKUKIHYVCMTWAD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  [1.1]ferrocenylruthenocenophane 、 以 二氯甲烷 为溶剂， 以79%的产率得到
  参考文献：
  名称：

  Molecular structure of α,α-carbonium [1.1]ferrocenylruthenocenophane + BF4− salt

  摘要：

  The oxidation of [1.1]ferrocenylruthenocenophane (1) with bromo- or chlororuthenocenium (BF4-)-B-+ ([RcHX](BF4-)-B-+; X=Br, Cl) was carried out giving a diamagnetic salt 2. The crystal form of 2 is monoclinic, space group P2(1)/n, a=10.556(3), b=13.634(3), c=13.795(2) Angstrom, beta=107.27(2)degrees, V=1896.0(8) Angstrom(3), Z=4, and the final R=0.045 and R(w)=0.040, based on the results of the single-crystal X-ray diffraction study. The distance between the Ru and Fe is ca. 4.495(2) Angstrom, which is much shorter than 1 (4.792(2) Angstrom). The structure of the cation is illustrated as a resonance hybrid canonical structure of alpha,alpha-carbonium-type expressed as [Fe-II(C5H4CH2C5H4)(C5H4CHC5H4)Ru](+) and eta(6)-fulvalne-type as [Fe-II(C5H4CH2C5H4)(C5H4CH=C5H4)Ru](+). The two C5H4 rings on the Ru side are tilted greatly (the dihedral angle of the rings is 10.92 degrees) owing to the Ru-C-alpha(+) bond formation (2.407(6) Angstrom), which gives the stability of the carbonium center -CH+-. Fe-57 Mossbauer, H-1, C-13 and C-13 CP/MAS NMR spectroscopic studies support the above formula.

  DOI：

  10.1016/s0022-328x(96)06156-6