| 170032-28-7

• 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: 170032-28-7
• 化学式: C₁₀H₈N₂*Cr₂H₂O₇
• 分子量: 374.191
• InChiKey: GVSVSNBKPLOHTA-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  0.48
• 重原子数：
  21.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  143.75
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  chromium(VI) oxide 、 2,4'-二吡啶 以 水 、 丙酮 为溶剂， 生成
  参考文献：
  名称：

  Preparation and characterization of the dichromates of the organic bases: 2,4′-bipyridine, 2,2′-dipyridylamine and 4,4′-bipyridine

  摘要：

  Dichromates of 2,4'-bipyridine (two forms), [(H-2-2,4'-bipy) (Cr2O7)] (1) and [(H-2,4'-bipy)(2)(Cr2O7)] (2), 2,2'-dipyridylamine, [(H-dpam)(2)(Cr2O7)] (3), and 4,4'-bipyiridine (two forms), [(H-2-4,4'-bipy) (Cr2O7)] (4) and [(H-4,4'-bipy)(2)(H-2-4,4'-bipy) (Cr2O7)(2)] (5), were prepared by reaction of chromium(VI) oxide with the free organic bases in the appropriate stoichiometric ratio in water at 25 degrees C. The structures of compounds 2, 3 and 4 were determined by X-ray crystallography and revealed the existence of discrete dichromate anions formed by two tetrahedral CrO4 groups joined through shared O atoms, and the respective protonated organic bases hydrogen bonded to respective dinegative anions. A short C-H ... O interaction [2.996(4) Angstrom] between the organic cation and the dichromate anion was observed in compound 4. All organic dichromates were also characterized by IR, UV-vis H-1 NMR measurements. For compounds 2, 3 and 4, a comparison was made and the crystallographic data of a series of mono- and polychromates and showed a correlation of the terminal and bridging Cr-O atomic distances with an increasing degree of polymerization. A graph theory cluster expansion was employed for these correlation studies.

  DOI：

  10.1016/0277-5387(95)00197-z