Cu(pyrazinecarboxamide)I*H2O | 278606-15-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: Cu(pyrazinecarboxamide)I*H2O
• CAS: 278606-15-8
• 化学式: C₅H₅N₃O*Cu*H₂O*I
• 分子量: 331.58
• InChiKey: YKNBMCCHQKDZNC-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -4.25
• 重原子数：
  12.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  100.37
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  吡嗪酰胺 、 copper(II) nitrate trihydrate 、 sodium iodide 在 L-(+)-ascorbic acid 作用下， 以 乙醇 、 水 为溶剂， 生成 Cu(pyrazinecarboxamide)I*H2O
  参考文献：
  名称：

  Spectral and structural characterization of copper(I) halide, nitrate and perchlorate complexes of pyrazine carboxamide (pyza) and X-ray crystal structure of polymeric [Cu(pyza)2I]n complex

  摘要：

  Copper(I) salts form with pyrazine carboxamide (pyza) complexes of the type Cu (pyza)(2)X for X = Cl, Br, I, NO3 and ClO4, Cu-2(pyza) X-3(2) for X = Cl and Br, Cu(pyza)X for X = Cl, Br and I, and Cu(pyza)I . H2O. The complexes were characterized by elemental analysis and infrared, Raman and electron spectroscopy. The overall physical measurements suggest that pyza behaves as a monodentate ligand in all complexes, except the 1:1 bromide which contains N-, and N,O-pyza molecules, whereas the halide, nitrate and perchlorate complexes behave as bridging ligands giving rise to polymeric structures. The structural determination of Cu(pyza)(2)I reveals that the Cu and I atoms are arranged alternately to form a polymeric zigzag chain with an approximately tetrahedral copper(I) environment. These chains are connected via hydrogen bonds of the type N-H ... O between two pyza molecules to form two-dimensional systems. The bromide and iodide complexes of all types display visible emission in the 640-675 nm region when irradiated in the UV, whereas the other complexes do not fluoresce at room temperature. (C) 2000 Elsevier Science Ltd All rights reserved.

  DOI：

  10.1016/s0277-5387(99)00374-5