copper;1,3-dihydrobenzimidazole-2-thione;2-[(2-oxidophenyl)methylideneamino]acetate | 166906-18-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: copper;1,3-dihydrobenzimidazole-2-thione;2-[(2-oxidophenyl)methylideneamino]acetate
• CAS: 166906-18-9
• 化学式: C₇H₆N₂S*C₉H₇NO₃*Cu
• 分子量: 390.91
• InChiKey: LKSQTZVBTQIGNZ-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  1.15
• 重原子数：
  24.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  107.13
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  1H-苯并咪唑-2-硫醇 、 aqua(N-salicylideneglycinato)copper(II) hemihydrate 以 乙醇 、 水 为溶剂， 生成 copper;1,3-dihydrobenzimidazole-2-thione;2-[(2-oxidophenyl)methylideneamino]acetate
  参考文献：
  名称：

  Coordination geometries and cooperative ordering effects in copper(II) complexes with tridentate Schiff base dianions—III. EPR study on N-salicylideneglycinatocopper(II) complexes with thiourea derivatives

  摘要：

  N-Salicylideneglycinatocopper(II) complexes of the composition Cu(salgly) (L(s))(H2O)(x) were synthesized with L(s) = thiourea, N-methylthiourea, N,N,N',N'-tetramethylthiourea, N-ethylthiourea, N,N'-diethylthiourea, N-(2-chlorphenyl)thiourea, N,N'-diphenylthiourea, N,N'-ethylenethiourea, N,N'-phenylenethiourea [equivalent to 1,3-dihydrobenzimidazole-2-thione]; and x = 0 or 1. The EPR spectra gave evidence for square-pyramidal coordination around Cu-II, however, with a different strength of axial interaction originating from an oxygen atom from the adjacent complex molecule. In the case of monohydrates bonding of a water molecule is also possible. In two examples, even square-planar geometry, without any significant axial interaction can be assumed. The great variety of cooperative ordering phenomena in the structure, which is caused mainly by the extraordinary flexibility of the Schiff base ligand, results in coupling patterns ranging from ferrodistortive to antiferrodistortive. These patterns are remarkably influenced by the substitutions on thiourea. Both the global and local symmetry effects are analysed with the aid of EPR spectroscopy.

  DOI：

  10.1016/0277-5387(94)00377-q