DPA-β-CD | 220189-04-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: DPA-β-CD
• CAS: 220189-04-8
• 化学式: C₁₂H₁₁N*C₄₂H₇₀O₃₅
• 分子量: 1304.22
• InChiKey: FEEQAACVOUKUDY-ZQOBQRRWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -11.8
• 重原子数：
  90.0
• 可旋转键数：
  9.0
• 环数：
  23.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  566.08
• 氢给体数：
  22.0
• 氢受体数：
  36.0

反应信息

• 作为产物：
  描述：

  二苯胺 、 β-环糊精 以 乙醇 、 水 为溶剂， 反应 96.0h， 生成 DPA-β-CD
  参考文献：
  名称：

  Study of inclusion complex of β-cyclodextrin and diphenylamine: Photophysical and electrochemical behaviors

  摘要：

  The photophysical, electrochemical and photoprototropic behaviors of diphenylamine (DPA) in aqueous beta-cyclodextrin (beta-CD) solution have been investigated using absorption spectroscopy and cyclic voltammetric techniques. Absorption of the neutral and cationic form of DPA is enhanced clue to the formation of a 1:1 complex with beta-CD. The formation of this complex has been confirmed by Benesi-Hildebrand plot and docking studies by RasMol tool methods. The solid complex of beta-CD with DPA is investigated by FT-IR, XRD and AFM methods. The thermodynamic parameters (Delta G, Delta H and Delta S) of inclusion process are also determined. The pK(a) values of neutral-monocation equilibria have been determined with absorption (conjugate acid-base) titrations. A mechanism is proposed to explain the inclusion process. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2011.02.030