1,1,6,6-Tetrakis(imidazol-2-yl)-2,5-diazahexane | 153174-60-8

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 1,1,6,6-Tetrakis(imidazol-2-yl)-2,5-diazahexane
• 英文别名: 1,1,6,6-tetra-(2-imidazolyl)-2,5-diazahexane
• CAS: 153174-60-8
• 化学式: C₁₆H₂₀N₁₀
• 分子量: 352.402
• InChiKey: RWURYXSQPYDQSG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.64
• 重原子数：
  26.0
• 可旋转键数：
  9.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  138.78
• 氢给体数：
  6.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  1,1,6,6-Tetrakis(imidazol-2-yl)-2,5-diazahexane 、 copper dichloride 以 乙醇 为溶剂， 以11.5%的产率得到
  参考文献：
  名称：

  Synthesis, crystal structure and magnetic properties of [Cu₆(tidah)₂Cl₁₀(H₂O)₄]·6H₂O [Htidah = 1,1,6,6-tetrakis-(imidazol-2-yl)-2,5-diazahexane], a unique imidazolato- and chloro-bridged hexanuclear copper(II) compound

  摘要：

  The novel hexanuclear copper(II) compound [Cu6(tidah)2Cl10(H2O)4].6H2O was obtained by the reaction of copper(II) chloride with the polyimidazole 1,1,6,6-tetrakis(imidazol-2-yl)-2,5-diazahexane (Htidah). This compound crystallizes in the monoclinic space group P2(1)/c, with a = 7.915(5), b = 16.745(6), c = 20.954(8) angstrom, beta = 95.41 (4)-degrees, Z = 2. The structure was solved using direct methods and refined on F by full-matrix least squares. Convergence was reached at R = 0.097 for 991 reflections with I > 2 sigma(I). Structure analysis shows a complex molecule with six copper ions in three different co-ordination environments. The asymmetric unit, which comprises half a molecule, consists of a trinuclear subunit. In each subunit two copper ions are linked by an imidazolate anion, the Cu ... Cu distance is 5.7226(8) angstrom. The two subunits are linked by four asymmetric copper to chloride to copper bridges, with Cu ... Cu distances of 4.053(9) and 4.696(9) angstrom. The magnetic super-exchange interaction via the bridging imidazolate ligand seems to be the most important magnetic interaction in this molecule. A fit of the magnetic susceptibility vs. the temperature, in the 6-250 K range, shows a fair agreement for a dinuclear S = 1/2 species, with an energy separation between the spin singlet ground state and the triplet excited state of 90 cm-1.

  DOI：

  10.1039/dt9930003803
• 作为产物：
  描述：

  乙二胺 、 bis(imidazol-2-yl)nitromethane hydrochloride salt 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 0.75h， 以74%的产率得到1,1,6,6-Tetrakis(imidazol-2-yl)-2,5-diazahexane
  参考文献：
  名称：

  Synthesis, crystal structure and magnetic properties of [Cu₆(tidah)₂Cl₁₀(H₂O)₄]·6H₂O [Htidah = 1,1,6,6-tetrakis-(imidazol-2-yl)-2,5-diazahexane], a unique imidazolato- and chloro-bridged hexanuclear copper(II) compound

  摘要：

  The novel hexanuclear copper(II) compound [Cu6(tidah)2Cl10(H2O)4].6H2O was obtained by the reaction of copper(II) chloride with the polyimidazole 1,1,6,6-tetrakis(imidazol-2-yl)-2,5-diazahexane (Htidah). This compound crystallizes in the monoclinic space group P2(1)/c, with a = 7.915(5), b = 16.745(6), c = 20.954(8) angstrom, beta = 95.41 (4)-degrees, Z = 2. The structure was solved using direct methods and refined on F by full-matrix least squares. Convergence was reached at R = 0.097 for 991 reflections with I > 2 sigma(I). Structure analysis shows a complex molecule with six copper ions in three different co-ordination environments. The asymmetric unit, which comprises half a molecule, consists of a trinuclear subunit. In each subunit two copper ions are linked by an imidazolate anion, the Cu ... Cu distance is 5.7226(8) angstrom. The two subunits are linked by four asymmetric copper to chloride to copper bridges, with Cu ... Cu distances of 4.053(9) and 4.696(9) angstrom. The magnetic super-exchange interaction via the bridging imidazolate ligand seems to be the most important magnetic interaction in this molecule. A fit of the magnetic susceptibility vs. the temperature, in the 6-250 K range, shows a fair agreement for a dinuclear S = 1/2 species, with an energy separation between the spin singlet ground state and the triplet excited state of 90 cm-1.

  DOI：

  10.1039/dt9930003803