[1-(3',5'-dibromobenzyl)isoquinolinium][Ni(maleonitriledithiolate)2] | 1163300-93-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: [1-(3',5'-dibromobenzyl)isoquinolinium][Ni(maleonitriledithiolate)2]
• CAS: 1163300-93-3
• 化学式: C₈N₄NiS₄*C₁₆H₁₂Br₂N
• 分子量: 717.155
• InChiKey: WATIKHLKACZIEH-QDMRRLORSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  5.38
• 重原子数：
  36.0
• 可旋转键数：
  2.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.04
• 拓扑面积：
  99.04
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  1-(3',5'-dibromobenzyl)isoquinolinium bromide 在 I₂ 作用下， 以 水 、 乙腈 为溶剂， 生成 [1-(3',5'-dibromobenzyl)isoquinolinium][Ni(maleonitriledithiolate)2]
  参考文献：
  名称：

  3D network structure and spin gap behavior in two new molecular magnets based on bis(maleonitriledithiolato)nickelate monoanion

  摘要：

  Two new molecular magnets, based on [Ni(mnt)(2)] monoanion, [DiBrBzPy][Ni(mnt)(2)] (1) and [DiBrBzIQl][Ni(mnt) 2] (2) ([DiBrBzPy](+) = 1-(3',5'-dibromobenzyl) pyridinium, [DiBrBzIQl](+) = 1-(3',5'-dibromobenzyl) isoquinolinium and mnt(2) = maleonitriledithiolate), were prepared and characterized by elemental analyses, IR, ESI-MS spectra, single crystal X-ray diffraction and magnetic measurements. The [Ni(mnt)(2)] anions and the cations of 1 and 2 are alternately stacked and form 1D column via pi center dot center dot center dot pi stacking interactions between the [Ni(mnt)(2)] anions and the neighboring cations. Some weak Ni center dot center dot center dot N, C center dot center dot center dot N interactions and CAH center dot center dot center dot Br, CAH center dot center dot center dot N hydrogen bonds between the adjacent columns further generate a 3D network structure. Magnetic susceptibility measurements show that both 1 and 2 exhibit the typical magnetic behavior of a spin gap system with an energy gap of 1151.9 K for 1 and 73.9 K for 2. (C) 2008 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2008.11.005