| 181044-64-4

• 分子结构分类: 有机化合物 - 有机杂环化合物
• CAS: 181044-64-4
• 化学式: C₃₀H₄₈Cu₂N₁₁S₃
• 分子量: 786.075
• InChiKey: JHNGFCACUNSZRC-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：

  、 叠氮阴离子 以 水 为溶剂， 生成
  参考文献：
  名称：

  A di-copper(II) bis-tren cage with thiophene spacers as receptor for anions in aqueous solution

  摘要：

  The system made of the bis-tren octaamino cage ligand with thiophene spacers (3) and Cu-II (1:2 molar ratio) has been studied in aqueous solution by means of potentiometric titrations. Both protonation and formation constants of the metal-containing species were determined, so that the system can be fully described at any pH value. 6.9 was chosen as the best pH value for the system to work as receptor for a series of bidentate anionic species: this is the lowest value at which only dimetallic complexes exist. In particular, [Cu-2(3)(OH)](3+) is the species prevailing by far at this pH, so that a displacement equilibria takes places on binding anions, [Cu-2(3)(OH)](3+) +A(-) = [Cu-2(3)(A)(3+) +OH-. The binding process was followed by means of spectrophotometric titrations and, for the anions bound by the system, a K-obs was determined, related to the constant of the displacement equilibrium by K = K-obs[OH-]. A 109 K-obs value of 6.75 (+/-0.09) was determined for N-3(-), 4.79 (+/-0.07) for NCO-, and 2.72 (+/-0.08) for NCS- SO42-, NO3-, HCO3-, CH3COO-, Cl-, Br- and I-, were instead not bound by the system or bound with log K-obs values << 2. The crystal and molecular structure of the complex [Cu-2(3)(N-3)](3+) was also determined, which evidenced the intrinsically increased length of the cage and of its Cu-2(II) complexes, related to the large atomic radius of the S atom of the thiophene spacers, which prevents the binding of monoatomic anions (halides). (C) 2002 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0020-1693(02)01029-0