[Cu(2,2'-bi-2-imidazoline)2][Cu2Br4] | 1173722-84-3

• 英文名称: [Cu(2,2'-bi-2-imidazoline)2][Cu2Br4]
• CAS: 1173722-84-3
• 化学式: Br₄Cu₂*C₁₂H₂₀CuN₈
• 分子量: 786.598
• InChiKey: JJVCVUOMSUBAQU-UHFFFAOYSA-J

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：

  copper hydroxide 、 4,5-二氰咪唑-2-肼溴化氢 在 air 作用下， 以 甲醇 为溶剂， 以55.8%的产率得到[Cu(2,2'-bi-2-imidazoline)2][Cu2Br4]
  参考文献：
  名称：

  The reaction of copper(II) and 2-hydrazino-2-imidazoline leading to the in situ formation of bisimidazoline (biz). Crystal structure and vibrational spectroscopy of mixed-valence [Cu(biz)2][Cu2Br4] complex

  摘要：

  The reaction of Cu(OH)(2) and 2-hydrazino-2-imidazoline hydrobromide surprisingly resulted in complex compound where Cu(II) ions are chelated by a new ligand, namely bisimidazoline (biz). As has been found in the X-ray analysis, the [Cu(biz)(2)](2+) cations are accompanied by [Cu2Br4](2-) anions, which makes the whole compound of metal-mixed-valency type. Both ions are centrosymmetric and quasi-planar. The Cu(II) coordination environment is a rectangle with almost equal Cu-N bond lengths (1.984(3), 1.987(3) angstrom). The electrostatic interaction of both complex ions is strengthened by two strong N-H center dot center dot center dot Br and four weaker (C-H center dot center dot center dot Br, C-H center dot center dot center dot N) hydrogen bonds. The relatively simple IR and Raman spectra were interpreted with help of quantum calculations carried out at the B3LYP/LanL2DZ level. The characterization of computed normal vibrations and correlating observed bands is given in terms of approximate D-2h symmetry. The most intense band resulting from the Cu-N stretching vibration (B-3u) was located at 342 cm(-1), by Cu-63 and Cu-65 isotope substitution. The chemical reactions leading to the formation of presented compound are also proposed. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2009.03.003