cyclohexa-2,5-diene-1-carbonitrile;1-[di(pyrazol-1-yl)methyl]pyrazole;ruthenium(2+);hexafluorophosphate | 217656-28-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: cyclohexa-2,5-diene-1-carbonitrile;1-[di(pyrazol-1-yl)methyl]pyrazole;ruthenium(2+);hexafluorophosphate
• CAS: 217656-28-5
• 化学式: C₁₇H₁₆N₇Ru*F₆P
• 分子量: 564.395
• InChiKey: BVMGEBIRGCAEFU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.67
• 重原子数：
  32
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  77.2
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  potassium cyanide 、 以 四氢呋喃 为溶剂， 以74%的产率得到cyclohexa-2,5-diene-1-carbonitrile;1-[di(pyrazol-1-yl)methyl]pyrazole;ruthenium(2+);hexafluorophosphate
  参考文献：
  名称：

  Synthesis, NMR studies, and molecular orbital calculations on cyclohexadienyl derivatives of (η6-arene)tris(pyrazolyl)ruthenium(II) compounds

  摘要：

  The addition of nucleophiles to the complex cations [Ru(η6-arene){κ3-HB(Pz3)}]+ or [Ru(η6-arene){κ3-HC(Pz3)}]2+ (Pz = pyrazol-1-yl) proceeds smoothly to give [Ru(η5-cyclohexadienyl){κ3-HB(Pz3)}] or [Ru(η5-cyclohexadienyl){κ3-HC(Pz3)}]+ respectively, which have been identified by NMR spectroscopy. NMR spectroscopy reveals that each of the cyclohexadienyl derivatives exhibits significant barriers to rotation of the η5 ligand. The electronic structure of [Ru(η6-arene){κ3-HB(Pz3)}]+ and the cyclohexadienyl derivatives has been probed by extended Hückel molecular orbital calculations, with emphasis on the rationalisation of the experimentally observed barriers to rotation of the carbocycles. The single crystal structure of [Ru(η5-C6H6CN){κ3-HC(Pz3)}][PF6] is reported.

  DOI：

  10.1039/a804254c