| 1443050-23-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• CAS: 1443050-23-4
• 化学式: C₁₉H₃₇N₃O₄S
• 分子量: 403.586
• InChiKey: KOCXIWVVNIKMMI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  27
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  54.2
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  bis-(4-amino-2,2,6,6-tetramethyl piperidinooxyl) 、 甲基磺酸酐 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 18.08h， 以35%的产率得到
  参考文献：
  名称：

  Preparation and Spectroscopic, Magnetic, and Electrochemical Studies of Mono-/Biradical TEMPO Derivatives

  摘要：

  A comparison set of mono-/biradical TEMPO derivatives was prepared, novel compounds were fully characterized, and their physicochemical properties were determined. Cyclic voltammetry revealed reversible redox behavior for all studied nitroxides. Moreover, the electron-withdrawing substituents increased the oxidation potential of the respective nitroxides in comparison to electron-donating groups. While EPR spectra of monoradicals in dichloromethane at 295 K reveal the expected three-line signal, spectra of biradicals show more complex features. DFT and MP2 calculations indicate that the EPR splitting pattern of dinitroxide 7 could be explained by its interactions with solvent molecules. In the solid state, mononitroxides 4 and 5 behave as a Heisenberg antiferromagnetic chain, whereas dinitroxides 6-8 are almost isolated paramagnetic diradicals coupled in an antiferromagnetic manner.

  DOI：

  10.1021/jo400845m

文献信息

• Preparation and Spectroscopic, Magnetic, and Electrochemical Studies of Mono-/Biradical TEMPO Derivatives
  作者：Miroslav Kavala、Roman Boča、Lubomír Dlháň、Vlasta Brezová、Martin Breza、Jozef Kožíšek、Marek Fronc、Peter Herich、Lubomír Švorc、Peter Szolcsányi

  DOI：10.1021/jo400845m

  日期：2013.7.5

  A comparison set of mono-/biradical TEMPO derivatives was prepared, novel compounds were fully characterized, and their physicochemical properties were determined. Cyclic voltammetry revealed reversible redox behavior for all studied nitroxides. Moreover, the electron-withdrawing substituents increased the oxidation potential of the respective nitroxides in comparison to electron-donating groups. While EPR spectra of monoradicals in dichloromethane at 295 K reveal the expected three-line signal, spectra of biradicals show more complex features. DFT and MP2 calculations indicate that the EPR splitting pattern of dinitroxide 7 could be explained by its interactions with solvent molecules. In the solid state, mononitroxides 4 and 5 behave as a Heisenberg antiferromagnetic chain, whereas dinitroxides 6-8 are almost isolated paramagnetic diradicals coupled in an antiferromagnetic manner.