1,8-di[4-(4,4,5,5-tetramethyl-3-oxide-1-oxyl-4,5-dihydro-1H-imidazol-2-yl)-1H-pyrazol-1-yl]octane | 888226-18-4

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 1,8-di[4-(4,4,5,5-tetramethyl-3-oxide-1-oxyl-4,5-dihydro-1H-imidazol-2-yl)-1H-pyrazol-1-yl]octane
• 英文别名: 1,8-bis[4-(4,4,5,5-tetramethyl-3-oxide-1-oxyl-4,5-dihydro-1H-imidazol-2-yl)pyrazol-1-yl]octane
• CAS: 888226-18-4
• 化学式: C₂₈H₄₄N₈O₄
• 分子量: 556.709
• InChiKey: UZSPOHNSVIFTOK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.07
• 重原子数：
  40.0
• 可旋转键数：
  11.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  134.06
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  1,8-di[4-(4,4,5,5-tetramethyl-3-oxide-1-oxyl-4,5-dihydro-1H-imidazol-2-yl)-1H-pyrazol-1-yl]octane 、 copper(II) hexafluoroacetylacetonate 以 乙醚 为溶剂， 以40%的产率得到[Cu(hfac)2]2(1,8-bis[4-(4,4,5,5-tetramethyl-3-oxide-1-oxyl-4,5-dihydro-1H-imidazol-2-yl)pyrazol-1-yl]octane)
  参考文献：
  名称：

  2D and 3D Cu(hfac)₂ Complexes with Nitronyl Nitroxide Biradicals

  摘要：

  Reactions between Cu(hfac)(2) and nitronyl nitroxide biradicals 1,4-bis[4-(4,4,5,5-tetramethyl-3-oxide-1-oxyl-4,5-dihydro-1H-imidazol-2-yl)pyrazol-1 -yl]butane (L-4) and 1,8-bis[4-(4,4,5,5-tetramethyl-3-oxide-1-oxyl-4,5-dihydro-1H-imidazol2-yl)pyrazol-1 -yl]octane (0) gave respectively a framework compound [Cu(hfaC)(2)](2)L-4 and a layered polymer compound [Cu(hfaC)(2)](2)L-8. The framework of [Cu(hfac)(2)](2)L-4 consists of 66-membered condensed metallocycles. Inside the framework, the structure has macrohelixes (pitch similar to 25 angstrom) extending along the [001] crystallographic direction. All the helixes have the same direction of winding; the crystals, therefore, are optically active, the structure corresponding either to P-isomer (P4(1)2(1)2) or to M-isomer (P4(3)2(1)2). The long distances between the Cu atoms and the 0 atoms of the coordinated > N-O groups (Cu-0 2.351-2.467 angstrom) are responsible for ferromagnetic exchange interactions in Cu2+-O-'N < and > N-O-Cu2+-O-N < exchange clusters.

  DOI：

  10.1021/ic060132e

文献信息

• Shift of stereochemical nonrigidity from coordination units to polymethylene fragments in heterospin copper(II) hexafluoroacetylacetonate complexes with nitronyl nitroxide biradicals
  作者：G. V. Romanenko、S. E. Tolstikov、E. V. Tretyakov、S. V. Fokin、V. N. Ikorskii、V. I. Ovcharenko

  DOI：10.1007/s11172-007-0279-6

  日期：2007.9

  heterospin complex [Cu(hfac)2]2L6 and the layer-polymeric heterospin complexes [Cu(hfac)2]2L10 and [Cu(hfac)2]2L12} [Cu(hfac)2(PriOH)2], respectively. In the solid state of these compounds, the stereochemical nonrigidity is manifested as a deformation of the polymethylene fragments-(CH2)n-.

  双(六氟乙酰丙酮)铜(II) [Cu(hfac)2]与硝酰基硝基氧双自由基双[4-(4,4,5,5-tetramethyl-3-oxide-1-oxyl-4,5-)的反应dihydro-1H-imidazol-2-yl)pyrazol-1-yl] 烷烃（L6、L10 和 L12）产生了骨架杂自旋配合物 [Cu(hfac)2]2L6 和层状聚合物杂自旋配合物 [Cu(hfac) 2]2L10 和 [Cu(hfac)2]2L12}[Cu(hfac)2(PriOH)2]。在这些化合物的固态下，立体化学的非刚性表现为多亚甲基片段-(CH2)n-的变形。