1,4-bis[4-(4,4,5,5-tetramethyl-3-oxide-1-oxyl-4,5-dihydro-1-H-imidazol-2-yl)pyrazol-1-yl]butane | 888226-19-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 1,4-bis[4-(4,4,5,5-tetramethyl-3-oxide-1-oxyl-4,5-dihydro-1-H-imidazol-2-yl)pyrazol-1-yl]butane
• 英文别名: NIT-Pz-(CH2)4-Pz-NIT
• CAS: 888226-19-5
• 化学式: C₂₄H₃₆N₈O₄
• 分子量: 500.601
• InChiKey: AEYYAWQRIFIIHR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.51
• 重原子数：
  36.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.67
• 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：

  1,4-bis[4-(4,4,5,5-tetramethyl-3-oxide-1-oxyl-4,5-dihydro-1-H-imidazol-2-yl)pyrazol-1-yl]butane 、 copper(II) hexafluoroacetylacetonate 以 乙醚 为溶剂， 生成 [Cu(hfac)2]2(1,4-bis[4-(4,4,5,5-tetramethyl-3-oxide-1-oxyl-4,5-dihydro-1H-imidazol-2-yl)pyrazol-1-yl]butane)
  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

• Heterospin complexes of fluorinated dinuclear CuII and MnII triketonates with nitroxides
  作者：V. I. Ovcharenko、S. V. Fokin、G. V. Romanenko、A. S. Bogomyakov、D. S. Yachevskii、D. L. Chizhov、V. N. Charushin、O. N. Chupakhin

  DOI：10.1007/s11172-010-0219-8

  日期：2010.6

  Dinuclear heterospin complexes of CuII and MnII 1,1,1,7,7,7-hexafluoroheptane-2,4,6-trionates ([Cu2L2] and [Mn2L2], respectively) with nitronyl nitroxides 2-R-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazole-3-oxide 1-oxyls (NIT-R, R = H, Me, Et, m-C5H4N, m-NCC6H4, p-NCC6H4, PzMe) and the diradical NIT-Pz-(CH2)4-Pz-NIT (Pz is 1,4-pyrazolylene) were synthesized and structurally characterized. In the complexes under study, the CuII atom tends to have the square-pyramidal coordination environment, and the MnII atom is in an octahedral environment. The magnetochemical investigation of the compounds in the temperature range of 2–300 K showed that the antiferromagnetic exchange coupling dominates in the [Cu2L2] molecules, whereas this coupling in [Mn2L2] is manifested in the experimental plot μeff(T) at T < 100 K. The magnetic properties of the heterospin complexes of [Cu2L2] with NIT-R are also determined by the intramatrix antiferromagnetic exchange coupling. For the complexes of [Mn2L2] with NIT-R, the coordination mode of the nitroxide plays a decisive role.

  CuII 和 MnII 1,1,1,7,7,7-六氟庚烷-2,4,6-三元酸酯（分别为 [Cu2L2] 和 [Mn2L2]）与硝基硝基氧 2-R-4,4 的双核异旋配合物， 5,5-四甲基-4,5-二氢-1H-咪唑-3-氧化物1-氧基（NIT-R，R = H，Me，Et，m-C5H4N，m-NCC6H4，p-NCC6H4，PzMe）和合成了双自由基NIT-Pz-(CH2)4-Pz-NIT（Pz是1,4-亚吡唑基）并进行了结构表征。在所研究的配合物中，CuII原子倾向于具有方锥体配位环境，并且MnII原子处于八面体环境中。在 2–300 K 温度范围内对化合物的磁化学研究表明，反铁磁交换耦合在 [Cu2L2] 分子中占主导地位，而 [Mn2L2] 中的这种耦合在 T < 100 时的实验曲线 μeff(T) 中得到体现K. [Cu2L2] 与 NIT-R 的异旋复合物的磁性也由基质内反铁磁交换耦合决定。对于[Mn2L2]与NIT-R的配合物，硝基氧的配位方式起着决定性的作用。