| 252961-91-4

• CAS: 252961-91-4
• 化学式: C₄₈H₆₀FeN₂O₁₀
• 分子量: 880.859
• InChiKey: NBIGQMGVLHDBIW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  四氟硼酸-二乙醚络合物 、 以 乙腈 为溶剂， 以65%的产率得到
  参考文献：
  名称：

  Ca2+ vs. Ba2+ electrochemical detection by two disubstituted ferrocenyl chalcone chemosensors. Study of the ligand–metal interactions in CH3CN

  摘要：

  We show here that the disubstituted ferrocenyl chalcones 1 and 2 are good electrochemical sensors for calcium and barium in CH3CN. However, these two triflate salts are detected in a different way by both ligands. To clarify this point, a thorough and informative NMR study of the ligand-salt interactions is presented. The unusual shapes of the titration curves obtained depend on both the ligand and cation used. For example, they illustrate that ligand I mainly interacts with the metal by its CO functions, while ligand 2 also interacts by its azacrown groups. These curves also reflect complex equilibriums in solution involving several ligand-salt adducts detected by mass spectrometry. To evaluate the strength of these interactions, the association constants of all the species formed have been determined by fitting the NMR data. It is noteworthy that changing the diethylamino groups in molecule 1 by the azacrown residue enhances the selectivity for the calcium salt, as pointed out by the value of the association constant of the 2Ca(2+) species. The synthesis of the protonated counterparts 3 and 4 was useful to clarify the electrochemical behaviour of 1 and 2. Although the two ligand-salt interactions present several common points, the whole results obtained allow us to propose an original explanation for the difference observed between the Ca2+ and Ba2+ electrochemical sensing. (c) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2006.10.045
• 作为产物：
  描述：

  1,1'-diacetylferrocene 、 4-(1,4,7,10-tetraoxa-13-aza-cyclopentadec-13-yl)-benzaldehyde 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 以62%的产率得到
  参考文献：
  名称：

  Ca2+ vs. Ba2+ electrochemical detection by two disubstituted ferrocenyl chalcone chemosensors. Study of the ligand–metal interactions in CH3CN

  摘要：

  We show here that the disubstituted ferrocenyl chalcones 1 and 2 are good electrochemical sensors for calcium and barium in CH3CN. However, these two triflate salts are detected in a different way by both ligands. To clarify this point, a thorough and informative NMR study of the ligand-salt interactions is presented. The unusual shapes of the titration curves obtained depend on both the ligand and cation used. For example, they illustrate that ligand I mainly interacts with the metal by its CO functions, while ligand 2 also interacts by its azacrown groups. These curves also reflect complex equilibriums in solution involving several ligand-salt adducts detected by mass spectrometry. To evaluate the strength of these interactions, the association constants of all the species formed have been determined by fitting the NMR data. It is noteworthy that changing the diethylamino groups in molecule 1 by the azacrown residue enhances the selectivity for the calcium salt, as pointed out by the value of the association constant of the 2Ca(2+) species. The synthesis of the protonated counterparts 3 and 4 was useful to clarify the electrochemical behaviour of 1 and 2. Although the two ligand-salt interactions present several common points, the whole results obtained allow us to propose an original explanation for the difference observed between the Ca2+ and Ba2+ electrochemical sensing. (c) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2006.10.045