| 1431849-84-1

• CAS: 1431849-84-1
• 化学式: C₁₀H₉N₃
• 分子量: 171.202
• InChiKey: IGISJYMLLPXIHM-UHFFFAOYSA-N

反应信息

• 作为反应物：
  描述：

  五氟吡啶 、 以 N,N-二甲基甲酰胺 为溶剂， 生成 (4,4′-bipyridin)-1-ium-1-yl(perfluoropyridin-4-yl)amide
  参考文献：
  名称：

  Molecular and crystal structure of (pyrazin-1-ium-1-yl)(perfluoropyridin-4-yl) and (4,4′-bipyridin-1-ium-1-yl)(perfluoropyridin-4-yl)amides

  摘要：

  The single crystal X-ray diffraction study of (pyrazin-1-ium-1-yl)(perfluoropyridin-4-yl) and (4,4'-bipyridin)-1-ium-1-yl(perfluoropyridin-4-yl)amides is performed. In all cases, the N+-N- bond length is less than that of the single N-planar.-N-planar. bond, but considerably more than that of the double N=N bond, which indicates a weak involvement of the N- lone pair of the C5NF4N- group in conjugation with pyrazine or bipyridine moieties. Quantum chemical calculations by DFT/(PBE/L1), B3LYP/L1, and RI-MP2/L1 methods provide the geometry of amides similar to the experimental one. Crystals of (pyrazin-1-ium-1-yl)(perfluoropyridin-4-yl)amide form stacks mainly through F-pi interactions. The stacks are joined in 3D architecture by weak C-HaEuro broken vertical bar N and C-HaEuro broken vertical bar F hydrogen bonds. In the case of (4,4'-bipyridin)-1-ium-1-yl(perfluoropyridin-4-yl)amide crystals, an essential role is played by the pi stacking interactions of heteroaromatic rings.

  DOI：

  10.1134/s0022476612050186
• 作为产物：
  描述：

  N-amino(4,4′-bipyridinium) mesitylene sulfonate 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 15.0h， 生成
  参考文献：
  名称：

  Molecular and crystal structure of (pyrazin-1-ium-1-yl)(perfluoropyridin-4-yl) and (4,4′-bipyridin-1-ium-1-yl)(perfluoropyridin-4-yl)amides

  摘要：

  The single crystal X-ray diffraction study of (pyrazin-1-ium-1-yl)(perfluoropyridin-4-yl) and (4,4'-bipyridin)-1-ium-1-yl(perfluoropyridin-4-yl)amides is performed. In all cases, the N+-N- bond length is less than that of the single N-planar.-N-planar. bond, but considerably more than that of the double N=N bond, which indicates a weak involvement of the N- lone pair of the C5NF4N- group in conjugation with pyrazine or bipyridine moieties. Quantum chemical calculations by DFT/(PBE/L1), B3LYP/L1, and RI-MP2/L1 methods provide the geometry of amides similar to the experimental one. Crystals of (pyrazin-1-ium-1-yl)(perfluoropyridin-4-yl)amide form stacks mainly through F-pi interactions. The stacks are joined in 3D architecture by weak C-HaEuro broken vertical bar N and C-HaEuro broken vertical bar F hydrogen bonds. In the case of (4,4'-bipyridin)-1-ium-1-yl(perfluoropyridin-4-yl)amide crystals, an essential role is played by the pi stacking interactions of heteroaromatic rings.

  DOI：

  10.1134/s0022476612050186