| 259853-45-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• CAS: 259853-45-7
• 化学式: C₁₁H₉N₃O*Cu*I
• 分子量: 389.662
• InChiKey: JUHIXSIQNPTYRL-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -1.3
• 重原子数：
  17.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  58.37
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  copper(II) nitrate trihydrate 、 potassium iodide 在 L(+)-ascorbic acid 作用下， 以 乙醇 、 水 为溶剂， 生成
  参考文献：
  名称：

  Dimeric and polymeric copper(I) complexes. Synthesis and characterization of copper(I) complexes of di-2-pyridyl ketone oxime (DPKox) and crystal structures of [Cu(DPKox)Cl]2·2H2O and [Cu(DPKox)(NCS)]n

  摘要：

  Copper(I) complexes with di-2-pyridylketone oxime (DPKox) of the type CuLX.nH(2)O, n=1 for X=Cl and Br, and n=0 for X=I and SCN, have been synthesized and characterized. The overall physical results suggest tridentate and bidentate DPKox ligand in the Cl, Br and I, SCN complexes, respectively, and terminal X in the former but bridging X in the later. These complexes display MLCT bands in the visible region, but they do not fluoresce at room temperature. The structure determination has shown the chloride complex (1) to have a centro-symmetrically related dimeric unit, in which each copper atom is coordinated by CI(1), N(1), N(2) and N(3) (of the second ligand molecule) in a distorted tetrahedral environment. Hydrogen bonds are formed by the O(1) of the oxime group and a lattice water molecule, and between different lattice water molecules and CI(1). The structure of the thiocyanate complex (2) features tetrahedral geometry around copper atoms, a chelating bidentate DPKox ligand coordinating via one of the two pyridyl nitrogens, N(1), and N(oxime) only and mu-1,3-thiocyanate group forming zigzag chains along the c-axis of the unit cell. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0277-5387(99)00250-8