| 1462278-90-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 菲咯啉
• CAS: 1462278-90-5
• 化学式: CH₂O₂*C₁₂H₆N₄O₂S
• 分子量: 316.297
• InChiKey: YERMTJUNMYPPEP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.02
• 重原子数：
  22.0
• 可旋转键数：
  0.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  121.94
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  甲酸 、 [1,2,5]thiadiazolo[3,4-f ][1,10]phenanthroline 1,1-dioxide 以 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Multidimensional Network Structures and Versatile Magnetic Properties of Intermolecular Compounds of a Radical–Anion Ligand, [1,2,5]Thiadiazolo[3,4-f][1,10]phenanthroline 1,1-Dioxide

  摘要：

  The crystal structures and magnetic properties of seven kinds of [1,2,51thiadiazolO[3,4-f] [1,10]phenanthroline 1,1-dioxide (tdapO(2)) radical anion salts, namely, K-tdap02, Ktdap02.0.5MeCN, K.(tdapO(2))(2), Rb.(tdap02)2, Cs"(tdap02)6.C104, (NH4)2-tdap021, and Hppda.tdap02.MeCN, were investigated. Single-crystal X-ray analyses of these radical anion salts revealed formation of ir-stacking columns and. the presence of intercolumnar coordination bonding or hydrogen 0.1 ".bonding. The intermolecular magnetic coupling constants in these salts range from strong antiferromagnetic (J/kB = 310 K) to ferromagnetic (J/kB = 24 K). Ab initio calculations performed on the nearest-neighbor radical pairs in the z-stacking columns suggested that the magnetic interactions are strongly governed by the,overlap between the two anionic radical species and well explain the observed ferromagnetic and antiferromagnetic interactions. In addition, calculations of a hypothetical, oxygen less tdap analogue suggested that the presence of oxygen in tclapO(2) significantly reduces the hopping integral and enhances the probability of ferromagnetic.. 'interaction.

  DOI：

  10.1021/ic401078z