| 1217310-21-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• CAS: 1217310-21-8
• 化学式: C₁₆H₃₆N*C₂₆H₂₈N₄*F
• 分子量: 658.002
• InChiKey: XGHMGLWRPYFKFP-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  7.35
• 重原子数：
  48.0
• 可旋转键数：
  16.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  63.16
• 氢给体数：
  4.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  2,2,6,6-tetra(pyrrole-2-yl)adamantane 、 四丁基氟化铵 以 氘代二甲亚砜 为溶剂， 生成
  参考文献：
  名称：

  Anion recognition through hydrogen bonding by adamantane-dipyrromethane receptors

  摘要：

  Adamantane-dipyrromethane (AdD) receptors [di(pyrrole-2-yl)methyladamantane (1), 2,2-di(pyrrole-2-yl)adamantane (2). 1,3-bis[di(pyrrole-2-yl)methyl]adamantane (3). 2,2,6,6-tetra(pyrrole-2-yl)adamantane (4)] form complexes with F-, Cl-, Br-, AcO-, NO3-, HSO4-, and H2PO4- The association constants of the complexes were determined by H-1 NMR titrations, whereas the geometries of complexes 1 F- (2 1), 2 F- (2 1), 2 Cl- (2 1), 2 AcO- (2 1), and 4 F- (1 1) were determined by X-ray structural analysis The most stable complexes are of 2 1 stoichiometry with F- and AcO- The stability constants are in accordance with the anion basicity and the ability of AdD receptors to place the hydrogen bonding donor groups in a tetrahedral fashion around anions The binding energies of the complexes between receptors 1-4 and F- anion are calculated using quantum chemical methods The calculated results show that the solvent polarity is important for the complexation of fluoride ion with AdD receptors 1-4 (C) 2010 Elsevier Ltd All rights reserved

  DOI：

  10.1016/j.tet.2010.01.018