2-phenylimidazole-4,5-d₂ | 1428636-62-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-phenylimidazole-4,5-d₂
• CAS: 1428636-62-7
• 化学式: C₉H₈N₂
• 分子量: 146.16
• InChiKey: ZCUJYXPAKHMBAZ-QFIQSOQBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.08
• 重原子数：
  11.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  28.68
• 氢给体数：
  1.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  2-phenylimidazoline-4,4,5,5-d₄ 在 C₂₆H₁₉ClN₄Ru⁽¹⁺⁾*F₆P^(1-) 、 氧气 、 potassium carbonate 作用下， 以 甲醇 为溶剂， 反应 52.0h， 以63%的产率得到2-phenylimidazole-4,5-d₂
  参考文献：
  名称：

  Ligand Modification of Cyclometalated Ruthenium Complexes in the Aerobic Oxidative Dehydrogenation of Imidazolines

  摘要：

  New cyclometalated ruthenium(III) complexes bearing 2-phenylpyridine derivatives were synthesized and characterized. Chemical, modification of the cyclometalating ligand affected its sigma-donor character and resulted in regulation of the redox potential of the ruthenium metal center; which was elucidated by-X-ray crystallography and cyclic voltammetry., The increase in the electron-donating ability of the cyclometalating ligand improved the catalytic activity of the ruthenium complexes in the aerobic oxidative dehydrogenation of 2-pherxylimidazoline, and enabled the catalytic dehydrogenation of 2-phenylimidazoline in air at room temperature. The effect of the ligand structure on the catalytic activity was also elucidated by density functional theory (DFT) calculations and titration experiments.

  DOI：

  10.1021/cs300811w