1-(4-(N-tert-butyl-N-aminoxylphenyl))-1H-1,2,4-triazole | 625385-08-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-(4-(N-tert-butyl-N-aminoxylphenyl))-1H-1,2,4-triazole
• CAS: 625385-08-2
• 化学式: C₁₂H₁₅N₄O
• 分子量: 231.277
• InChiKey: MTLOIYINFIYMSU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  35
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  bis(haxafluoroacetylacetonato)manganese(II) trihydrate 、 1-(4-(N-tert-butyl-N-aminoxylphenyl))-1H-1,2,4-triazole 以 正己烷 、 二氯甲烷 为溶剂， 以42%的产率得到[Mn(hexafluoroacetylacetonato)2(1-(4-(N-tert-butyl-N-aminoxylphenyl))-1H-1,2,4-triazole)]2
  参考文献：
  名称：

  Coordination Complexes of 1-(4-[N-tert-Butyl-N-aminoxyl]phenyl)-1H-1,2,4-triazole with Paramagnetic Transition Metal Dications

  摘要：

  1-(4-(N-tert-Butyl-N-aminoxylphenyl))-1 H-1,2,4-triazole (NIT-Ph-Triaz) forms isostructural cyclic 2:2 dimeric complexes with M(hfaC)(2), M = Mn, Ni, Co, hfac = hexafluoroacetylacetonate. For M = Cu, only a sufficient sample for crystallographic analysis was isolated. For M = Mn, Ni, and Co, the M-NIT exchange is strongly antiferromagnetic. The intradimer exchange coupling between M-NIT units is J/k = +0.53 K for M = Mn, A = (-)3.5 K for M = Ni. For M = Co, J/k < 0 K, with the magnetic susceptibility tending toward zero at low temperatures, The exchange behavior is consistent with an intradimer spin polarization mechanism linking M-NIT units through the conjugated pi-system of the radical. Computational modeling of NIT-Ph-Triaz gives Mulliken spin populations in good accord with experimental electron spin resonance hyperfine coupling constants, and is consistent with the presumed radical spin density distribution in the complexes. The results provide useful guidelines to anticipate spin polarization effects in organic pi-radical building blocks in magnetic materials, particularly when qualitative connectivity-based analyses are clouded by nonalternant molecular connectivities.

  DOI：

  10.1021/ic0349050