| 121073-80-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磺酸及其衍生物
• CAS: 121073-80-1
• 化学式: Ba*2CF₃O₃S*C₄₈H₄₄N₄O₁₀
• 分子量: 1272.37
• InChiKey: JOVPJNSPQBUXKD-DBAKBYOBSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  8.44
• 重原子数：
  71.0
• 可旋转键数：
  0.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  242.94
• 氢给体数：
  4.0
• 氢受体数：
  17.0

反应信息

• 作为产物：
  描述：

  barium trifluoromethanesulfonate 、 3,3'-bis(2-hydroxybenzaldehyde) 、 邻苯二胺 以 甲醇 为溶剂， 以63%的产率得到
  参考文献：
  名称：

  Veggel, Frank C. J. M. van; Bos, Martinus; Harkema, Sybolt, Angewandte Chemie, 1989, vol. 101, # 6, p. 800 - 802

  摘要：

  DOI：

文献信息

• Macrocyclic trinucleating ligands for the cocomplexation of two "soft" (Cu2+, Ni2+, or Zn2+) metal centers and one "hard" (Ba2+ or Cs+) metal center
  作者：Frank C. J. M. Van Veggel、Martinus Bos、Sybolt Harkema、Henry Van de Bovenkamp、Willem Verboom、Jan Reedijk、David N. Reinhoudt

  DOI：10.1021/jo00001a043

  日期：1991.1

  Macrocyclic heterotrinucleating ligands that have one compartment for complexation of alkaline or alkaline earth cations and two compartments for transition-metal cations have been synthesized. The Ba2+-templated (2 + 2) macrocyclization of the dialdehydes 3a and 3b with the diamine 8 yielded the barium complexes (9b, 9e) in high yield. The Cs+-templated (2 + 2) macrocyclization of the dialdehyde 3a and the diamine 8 gave the cesium complex 9c. The mononuclear complexes were converted into the heterotrinuclear complexes 10a-h by reaction with 2 equiv of copper, nickel, or zinc acetate. The barium complex 9b, the dicopper/barium complex 10a, and the dinickel/barium complex 10b have been analyzed by X-ray crystallography. In all three crystal structures the O10 cavity is folded around the barium cation. The copper-copper distance in the dicopper/barium complex 10a is 3.50 angstrom and the nickel-nickel distance in the dinickel/barium complex 10b is 3.42 angstrom. The electrochemistry of the copper-containing heterotrinuclear complexes 10a, 10d, and 10g and the nickel-containing heterotrinuclear complexes 10b, 10e, and 10h has been studied by polarography, cyclic voltammetry, and coulometry in DMSO. The dinickel/barium complex 10b was also studied by Kalousek polarography. The dicopper/metal complexes 10a, 10d, and 10g all show a copper-copper interaction, which is the strongest for the dicopper/barium complex 10a. Coulometry revealed that the complexes 10a, 10d, and 10g undergo a reduction with two electrons, and cyclic voltammetry showed that the reduction/oxidation processes of 10a, 10d, and 10g are chemically reversible. The reduction/oxidation processes of the nickel-containing heterotrinuclear complexes 10b, 10e, and 10h are complicated by adsorption phenomena. Frozen EPR spectra of 10a and 10g exhibit typical triplet spectra with a zero-field splitting of about 0.04 cm-1. This behavior is typical for Cu(II) dimers and confirms that both Cu(II) cations are also exchange coupled in solution. A Cu-Cu distance in solution of 3.6 angstrom agrees best with the spectra. Attempts to add exogenous bridging ligands like F- and imidazolate were unsuccessful.