benzene;dichlororuthenium;1H-pyrazole | 695154-24-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 杂芳族化合物
• 英文名称: benzene;dichlororuthenium;1H-pyrazole
• CAS: 695154-24-6
• 化学式: C₁₂H₁₄ClN₄Ru*Cl
• 分子量: 386.246
• InChiKey: MACUSYYZIYLDLM-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  3.88
• 重原子数：
  19
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  57.4
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  吡唑 、 [RuCl2(benzene)]2 以 丙酮 为溶剂， 以78%的产率得到benzene;dichlororuthenium;1H-pyrazole
  参考文献：
  名称：

  Synthesis, molecular, crystal and electronic structures of [(C6H6)RuCl(HPz)2]Cl and [(C6H6)RuCl2(Me2HPz)]

  摘要：

  The reactions of the (C6H6)RuCl2](2) complex with pyrazole and dimethylpyrazole have been examined. The ruthenium complexes, [(C6H6)RuCl(C3N2H4)(2)]Cl and [(C6H6)RuCl(C5N2H8)(2)], have been obtained and characterized by IR, UV-Vis and H-1 NMR measurements. Crystal, molecular and electronic structures of the complexes have been determined. The geometries of the complexes were optimized with the DFT method and their UV-VIS spectra were calculated with the TDDFT method. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2003.12.009