[Cu(II)(hexafluoroacetylacetonate)2(4,4,5,5-tetramethyl-2-(1-methyl-1H-imidazol-5-yl)-4,5-dihydro-1H-imidazole-3-oxide-1-oxyl)2] | 1289218-18-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: [Cu(II)(hexafluoroacetylacetonate)2(4,4,5,5-tetramethyl-2-(1-methyl-1H-imidazol-5-yl)-4,5-dihydro-1H-imidazole-3-oxide-1-oxyl)2]
• 英文别名: [Cu(hfac)2(C3H2N2(CH3)C3N2(O)2(CH3)4)2]
• CAS: 1289218-18-3
• 化学式: C₃₂H₃₆CuF₁₂N₈O₈
• 分子量: 952.213
• InChiKey: VAKPFIJMTZGGFZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  [Cu(II)(hexafluoroacetylacetonate)2(4,4,5,5-tetramethyl-2-(1-methyl-1H-imidazol-5-yl)-4,5-dihydro-1H-imidazole-3-oxide-1-oxyl)2] 以 further solvent(s) 为溶剂， 生成 [Cu(II)(hexafluoroacetylacetonate)2(4,4,5,5-tetramethyl-2-(1-methyl-1H-imidazol-5-yl)-4,5-dihydro-1H-imidazole-1-oxyl)2]
  参考文献：
  名称：

  “Jumping Crystals”: Oxygen-Evolving Metal-Nitroxide Complexes

  摘要：

  The crystals of heterospin complexes [M(hfac)(2)L-2] (where M = Cu, Ni, Co, or Mn; hfac = hexafluoroacetylacetonate; and L = nitronyl nitroxide, 4,4,5,5-tetramethyl-2-(1-methyl-1H-imidazol-5-yl)-4,5-dihydro-1H-imidazole-3-oxide-1-oxyl) were found to make unusual jumping motions. Under ambient conditions, the jumping and various displacements of crystals lasted for several weeks. The mechanical motion was accompanied by the cracking and disintegration of crystals, and a solid [M(hfac)(2)(L-f)(2)] complex with the corresponding imino nitroxide 4,4,5,5-tetramethyl-2-(1-methyl-1H-imidazol-5-yl)-4,5-dihydro-1H-imidazole-l-oxyl (L-1) was detected. The jumping was accompanied by the spontaneous elimination of oxygen, the source of which was the nitronyl nitroxyl fragment of coordinated L. An X-ray study of [M(hfac)(2)L-2] (where M = Cu, Ni, Co, or Mn) showed that the molecular structure of all [M(hfac)(2)L-2] and their packing in the solid state were identical. The packing of [M(hfac)(2)L-2] was concluded to be critical to the mechanical effect. In complexes with different stoichiometries or different sets of diamagnetic ligands ([Cu(hfac)(2)L](2), [Cu(hfac)(acac)L] center dot EtOH, [CuPiv(2)L(2)] center dot 2CH(2)Cl(2), and [Cu(hfac)(2)L(2)Cu(2)Piv(4)] center dot 3C(7)H(8) (where acac is acetylacetonate and Piv is trimethylacetate), or free L), the effect vanished when the packing changed.

  DOI：

  10.1021/ic1022483
• 作为产物：
  描述：

  六氟乙酰丙酮化铜的水合物 、 2-(1-methylimidazol-5-yl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazole 3-oxide-1-oxyl 以 乙醇 、 二氯甲烷 为溶剂， 以90%的产率得到[Cu(II)(hexafluoroacetylacetonate)2(4,4,5,5-tetramethyl-2-(1-methyl-1H-imidazol-5-yl)-4,5-dihydro-1H-imidazole-3-oxide-1-oxyl)2]
  参考文献：
  名称：

  “Jumping Crystals”: Oxygen-Evolving Metal-Nitroxide Complexes

  摘要：

  The crystals of heterospin complexes [M(hfac)(2)L-2] (where M = Cu, Ni, Co, or Mn; hfac = hexafluoroacetylacetonate; and L = nitronyl nitroxide, 4,4,5,5-tetramethyl-2-(1-methyl-1H-imidazol-5-yl)-4,5-dihydro-1H-imidazole-3-oxide-1-oxyl) were found to make unusual jumping motions. Under ambient conditions, the jumping and various displacements of crystals lasted for several weeks. The mechanical motion was accompanied by the cracking and disintegration of crystals, and a solid [M(hfac)(2)(L-f)(2)] complex with the corresponding imino nitroxide 4,4,5,5-tetramethyl-2-(1-methyl-1H-imidazol-5-yl)-4,5-dihydro-1H-imidazole-l-oxyl (L-1) was detected. The jumping was accompanied by the spontaneous elimination of oxygen, the source of which was the nitronyl nitroxyl fragment of coordinated L. An X-ray study of [M(hfac)(2)L-2] (where M = Cu, Ni, Co, or Mn) showed that the molecular structure of all [M(hfac)(2)L-2] and their packing in the solid state were identical. The packing of [M(hfac)(2)L-2] was concluded to be critical to the mechanical effect. In complexes with different stoichiometries or different sets of diamagnetic ligands ([Cu(hfac)(2)L](2), [Cu(hfac)(acac)L] center dot EtOH, [CuPiv(2)L(2)] center dot 2CH(2)Cl(2), and [Cu(hfac)(2)L(2)Cu(2)Piv(4)] center dot 3C(7)H(8) (where acac is acetylacetonate and Piv is trimethylacetate), or free L), the effect vanished when the packing changed.

  DOI：

  10.1021/ic1022483