(p-N-ethylpyridinium α-nitronyl nitroxide)[Ni(dmit)2] | 181646-04-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: (p-N-ethylpyridinium α-nitronyl nitroxide)[Ni(dmit)2]
• CAS: 181646-04-8
• 化学式: C₆NiS₁₀*C₁₄H₂₁N₃O₂
• 分子量: 714.756
• InChiKey: VYOQMOWGGUJOQC-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  6.17
• 重原子数：
  36.0
• 可旋转键数：
  2.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  53.09
• 氢给体数：
  0.0
• 氢受体数：
  12.0

反应信息

• 作为产物：
  描述：

  、 2-(4-N-ethyl-pyridinium)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-1-oxyl 3-N-oxide iodide 以 乙腈 为溶剂， 生成 (p-N-ethylpyridinium α-nitronyl nitroxide)[Ni(dmit)2]
  参考文献：
  名称：

  Molecular spin ladder in the Ni(dmit)2(dmit=1,3-dithiol-2-thione-4,5-dithiolate) salt with a nitronyl nitroxide cation

  摘要：

  The crystal and magnetic structure of the 1:1 salt of Ni(1,3-dithiol-2-thione-4,5-dithiolate)(2) anionic radical and [Ni(dmit)(2)] p-N-ethylpyridinium alpha-nitronyl nitroxide (p-EPYNN) cationic radical have been studied. Ferromagnetic interaction with J/k(g)=0.16 K has been found to operate in the one-dimensional p-EPYNN chains, while the first molecular antiferromagnetic spin ladder has been found to form in the Ni(dmit)(2) chains.

  DOI：

  10.1103/physrevb.54.r6838

文献信息

• M(dmit)₂ Salts with Nitronyl Nitroxide Radical Cations (M = Ni and Au, dmit = 1,3-Dithiol-2-thione-4,5-dithiolate). Nonmagnetic Single-Chain Formation vs Antiferromagnetic Spin-Ladder-Chain Formation of M(dmit)₂
  作者：Hiroyuki Imai、Takeo Otsuka、Toshio Naito、Kunio Awaga、Tamotsu Inabe

  DOI：10.1021/ja991058k

  日期：1999.9.1

  The crystal and magnetic structures of the 1:1 salts of [M(dmit)(2)](-) (M = Ni and Au) with the p-EPYNN (p-N-ethylpyridinium cr-nitronyl nitroxide) cationic radical have been studied. Both crystals contain one-dimensional p-EPYNN chains with alternate head-to-tail orientation. In this chain a ferromagnetic interaction has been found to operate in common. Similarly, there is a common feature in the arrangement of M(dmit)(2); in both crystals M(dmit)(2) forms a one-dimensional chain through intermolecular S...S contacts between the outer rings of the ligand. However, a marked difference exists in the arrangement of these chains. The one-dimensional Au(dmit)(2) chain is sandwiched between the p-EPYNN chains, resulting in isolation of each one-dimensional Au(dmit)(2) chain. On the other hand, every two chains of Ni(dmit)(2) are sandwiched between the p-EPYNN chains, resulting in the Ni(dmit)(2) ladder-chain formation. In contrast to the absence of the unpaired electron in [Au(dmit)(2)](-), the presence of the unpaired electron in the frontier orbital of [Ni(dmit)(2)](-) plays an important role in the formation of an antiferromagnetic molecular spin ladder.