chlorobiruthenocenium tetrafluoroborate | 179922-44-2

• 英文名称: chlorobiruthenocenium tetrafluoroborate
• CAS: 179922-44-2
• 化学式: BF₄*C₂₀H₁₈ClRu₂
• 分子量: 582.761
• InChiKey: HYJVEAFVJXAPOU-UHFFFAOYSA-M

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：

  biruthenocene 、 chlororuthenocenium tetrafluoroborate 以 二氯甲烷 为溶剂， 以70%的产率得到chlorobiruthenocenium tetrafluoroborate
  参考文献：
  名称：

  Molecular structure of chlororuthenocenium +BF4− and chlorobiruthenocenium +BF4− salts

  摘要：

  The structures of chlororuthenocenium(+)BF(4)(-) ([RcHCl](BF4-)-B-+, 1) and chlorobiruthenocenium(+)BF(4)(-) ([RcRcCl](BF4-)-B-+, 2) were determined by single-crystal X-ray diffraction studies. The crystal form of 1 is monoclinic, space group P2(1)/c, a = 7.801(6), b = 14.370(6), c = 10.422(3) Angstrom, beta = 91.91(4)degrees, Z = 4, with the final R = 0.032 and Rw = 0.038. The cyclopentadienyl (Cp) rings in the cation are slanted greatly (dihedral angle, 34.54 degrees) according to the Ru-IV-Cl bond (2.417(2) Angstrom) formation. The crystal form of 2 is monoclinic, space group P2(1)/n, a = 24.539(4), b = 10.627(5), c = 7.333(4) Angstrom, beta = 93.57(3)degrees, Z = 4, with the final R = 0.044 and Rw = 0.033. The cation formulated as [Ru(II)Cp(C5H4C5H4)CpRu(IV)Cl](+) exists in a trans-conformation, as in the case of neutral biruthenocene (RcRc). The distance between the Ru-II and Ru-IV (5.366(1) Angstrom) indicates the absence of metal-metal interaction. The Cp and C5H4 planes in the [Cp(C5H4)RuCl](+) moiety are more slanted (dihedral angle, 39.98 degrees) than that of 1. Moreover, the fulvalene ligand (C5H4C5H4) is not planar owing to the repulsion between the Cl and the two C-1 atoms which connect the two C5H4 moieties.

  DOI：

  10.1016/0022-328x(96)06119-0

文献信息

• A molecular structure of mixed valence biruthenocenium (RuIIRuIV) salts [RuIICp(C5H4C5H4)CpRuIVL]2+(BF4−)2 (L  NCCH3, N(CH)4N)
  作者：Masanobu Watanabe、Izumi Motoyama、Toshio Takayama、Masaru Sato

  DOI：10.1016/s0022-328x(97)00230-1

  日期：1997.12

  biruthenocene (RcRc) with p-benzoquinone containing boron trifluoride diethylether complex is [RcRcC6H4O2]2+(BF4−)2 in which p-benzoquinoen is ligated to the RuIV center. The recrystallization of A from the mixture of nitromethhane containing small amount of acetonitrile or pyrazine gives mixed-valence cations formulated as [RuIICp(C5H4C5H4)CpRuIVL]2+ (L = acetonitrile 1 and pyrazine 2), in which L is coordinated

  氧化产物的构象（甲biruthenocene与）（RCRC）p醌含有三氟化硼二乙醚配合物[RcRcC 6 ħ 4 Ò 2 ] 2+（BF 4 - ）2，其中p -benzoquinoen被连接到茹IV中心。从含有少量乙腈或吡嗪的硝基甲基甲烷混合物中重结晶A，可制得配价阳离子，形式为[Ru II CP（C 5 H 4 C 5 H 4）CPRu IVL] 2+（L =乙腈1和吡嗪2），其中L与Ru IV中心配位。的晶体1配制成的[Ru II的CP（C 5 H ^ 4 Ç 5 ħ 4）CPRU IV NCCH 3 ] 2+（BF 4 - ）2。发现CH 3 NO 2（1）是正交晶体，空间群为Pbca，最终的R = 0.054和R w= 0.059。类似吡嗪盐2配制成的[Ru II的CP（C 5 H ^ 4 Ç 5 ħ 4）CPRU IV N（CH）4 N] 2+（BF 4 - ）2（CH 3 NO