[Ni(1-methylimidazole)4(NCS)2] | 69087-32-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑啉类
• 英文名称: [Ni(1-methylimidazole)4(NCS)2]
• 英文别名: Diisothiocyanatotetrakis(1-methyl-1H-imidazole-kappaN^3^)nickel(II)
• CAS: 69087-32-7
• 化学式: C₁₈H₂₄N₁₀NiS₂
• 分子量: 503.278
• InChiKey: YXWYNVYSHRHKGI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.0
• 重原子数：
  31
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  138
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  N-甲基咪唑 、 硫氰酸铵 、 nickel(II) chloride hexahydrate 以 甲醇 为溶剂， 以76%的产率得到[Ni(1-methylimidazole)4(NCS)2]
  参考文献：
  名称：

  Structural, spectroscopic and magnetic properties of thiocyanate complexes of Mn(II), Ni(II) and Cu(II) with the 1-methylimidazole ligand

  摘要：

  New [M(SCN)(2)(L)(4)] complexes, where M = Mn(II), Ni(II),Cu(II)and L = 1-methylimidazole have been synthesized. The electronic structures of the complexes were calculated using the DFT method, and the descriptions of frontier molecular orbitals and the relocation of the electron density of the compounds were determined. The crystal field splitting, Racah repulsion and nephelauxetic parameters were determined from the electronic spectra of the complexes. The magnetic properties revealed almost ideal paramagnetism for all the complexes under study, evidenced by values close to zero for both the Curie-Weiss temperature and the imaginary part of the ac magnetic susceptibility. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.01.026