monoaureate of 2,6-bis((diethylamino)methyl)-4-NO2-phenol | 141784-04-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: monoaureate of 2,6-bis((diethylamino)methyl)-4-NO2-phenol
• CAS: 141784-04-5
• 化学式: AuCl₄*C₁₆H₂₈N₃O₃
• 分子量: 649.195
• InChiKey: MPJKBUHVEOSPCS-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  5.85
• 重原子数：
  27.0
• 可旋转键数：
  9.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  69.85
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  chloroauric acid 、 2,6-bis((diethylamino)methyl)-4-nitrophenol 以 二氯甲烷 、 乙腈 为溶剂， 生成 monoaureate of 2,6-bis((diethylamino)methyl)-4-NO2-phenol
  参考文献：
  名称：

  质子NMR研究2,6-双（（二乙基氨基）甲基）-4-R-苯酚单酸氢键体系中集体质子运动

  摘要：

  Eleven mono- and diaurates of 2,6-bis((diethylamino)methyl)-4-R-phenols were studied in CD2Cl2 solutions using H-1 NMR spectroscopy. With the monoaurates a collective proton fluctuation occurs in the intramolecular hydrogen-bonded system as known from IR results. With increasing acidity of the phenolic group a low field shift of the sipal of the hydrogen-bonded protons is found, indicating increasing deshielding. The protons arc most strongly deshielded in the R = Cl system, from which it is known that it shows the largest proton polarizability. With further increasing acidity the protons are more and more shielded by the N atoms. When the proton limiting structure in which the hydrogen-bonded protons are preferentially present at the N atoms becomes realized, the signals of the Ph-CH2 and the N-CH2 protons are strongly broadened. When the protons are almost localized at these N atoms, a doublet and an octet, respectively. are observed. These effects arise due to spin-spin coupling between the methylene protons and the NH+ protons.

  DOI：

  10.1021/j100195a012