1,1,7,7-tetrakis(imidazol-2-yl)-2,6-diazaheptane | 680576-43-6

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 1,1,7,7-tetrakis(imidazol-2-yl)-2,6-diazaheptane
• 英文别名: N~1~,N~3~-Bis[di(1H-imidazol-2-yl)methyl]propane-1,3-diamine；N,N'-bis[bis(1H-imidazol-2-yl)methyl]propane-1,3-diamine
• CAS: 680576-43-6
• 化学式: C₁₇H₂₂N₁₀
• 分子量: 366.429
• InChiKey: KSBIZVBOCHTPFM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.2
• 重原子数：
  27
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  139
• 氢给体数：
  6
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  copper dichloride 、 1,1,7,7-tetrakis(imidazol-2-yl)-2,6-diazaheptane 以 乙腈 为溶剂， 以30%的产率得到[Cu4(1,1,7,7-tetrakis(imidazol-2-yl)-2,6-diazaheptane-1H)(1,1,7,7-tetrakis(imidazol-2-yl)-2,6-diazaheptane-2H)Cl3(H2O)2]Cl2*5H2O
  参考文献：
  名称：

  Chloro-bridged Cu(II) pairs linked into a 1D coordination polymer through a dinucleating imidazole-based ligand: 3D structure and magnetism

  摘要：

  Reaction of the ligand 1,1,7,7-tetrakis(imidazol-2-yl)-2,6-diazaheptane (H4L) with CUCl2 in MeCN results in the formation of an interesting ID polynuclear copper(II) complex with formula [Cu-4(H3L)(H2L)Cl-3(H2O)(2)]Cl-2 - 5H(2)O. The complex contains tetranuclear building blocks, and very interestingly, three of the four imidazole rings coordinated to Cu1 and Cu2 are dehydronated. Nevertheless, all the imidazolate rings are coordinated to Cu in a monodentate mode, although each dehydronated N is strongly hydrogen bonded to a lattice water molecule. The Cu-Cu distances between the copper(II) atoms in the tetranuclear units vary from 5.843 to 6.013 angstrom. The polynuclear complex, based on chloro-bridged Cu(II) pairs, is further stabilized by stacking interaction between imidazolate moieties and by a network of intermolecular hydrogen bonds. The differences between the ligand-field spectrum and the UV-Vis spectrum of the complex in MeOH indicate that the complex may partially dissociate in MeOH, as also evidenced by ESI-MS. The X-band EPR spectrum of the polycrystalline powder of the complex shows fairly broad isotropic signal centered at a g = 2.11, and EPR study in the MeOH solution at 77 K shows two group of signals due to [Cu(MeOH)(6)](2+) cation and the mononuclear species from the dissociated polynuclear compound. A weak antiferromagnetic interaction in dichloro-bridged Cu(IT) pair dominates the magnetic behaviour of the compound. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2005.04.020
• 作为产物：
  描述：

  2,2'-(nitromethylene)bis(1H-imidazole) 、 1,3-丙二胺 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 0.75h， 以76%的产率得到1,1,7,7-tetrakis(imidazol-2-yl)-2,6-diazaheptane
  参考文献：
  名称：

  通过氧化螯合配体 1,1,7,7-四(咪唑-2-基)-2,6-二氮杂庚烷形成的具有乙酰基和咪唑基桥的新型十二核 CuII 配合物的结构和磁性

  摘要：

  一种新型十二核铜(II)配合物[Cu12(tidhd)4(MeOH)8(CH3COO)8](MeOH)0.8 (Htidhd = 1,1,7,7-四(咪唑-2-基)-2,6通过聚咪唑 1,1,7,7-四(咪唑-2-基)-2,6-二氮杂庚烷 (Htidahp) 与乙酸铜在甲醇溶液。配合物在三斜空间群 P 中结晶，a = 9.1204(1), b = 13.5139(2), c = 27.6925(5), α = 76.8006(6)°, β = 82.8066(7)°, γ9 = 76.45 (9)°, Z = 1。结构分析表明配合物的晶胞在三种不同的配位环境中含有十二个铜(II)离子。该复合物是中心对称的，两个六核单元由两个 μ3-乙酸根阴离子连接 [Cu1-Cu1a 距离为 3.5507(7) A]。通过桥连咪唑配体的磁性超交换相互作用似乎是该复合物中最重要的磁性相互作用。磁化率测量与 6-300

  DOI：

  10.1002/ejic.200300468

文献信息

• Structure and Magnetism of a New Dodecanuclear Cu ^II Complex with Acetato and Imidazolato Bridges, Formed by Oxidation of the Chelating Ligand 1,1,7,7‐Tetrakis(imidazol‐2‐yl)‐2,6‐diazaheptane
  作者：Yufei Song、Patrick Gamez、Arno F. Stassen、Martin Lutz、Anthony L. Spek、Jan Reedijk

  DOI：10.1002/ejic.200300468

  日期：2003.11

  A novel dodecanuclear copper(II) complex [Cu12(tidhd)4(MeOH)8(CH3COO)8](MeOH)0.8 (Htidhd = 1,1,7,7-tetrakis(imidazol-2-yl)-2,6-diaza-1,6-heptadiene) with imidazolato and acetato bridging ligands was synthesized by reaction of polyimidazole 1,1,7,7-tetrakis(imidazol-2-yl)-2,6-diazaheptane (Htidahp) with copper acetate in a methanol solution. The complex crystallized in the triclinic space group P with

  一种新型十二核铜(II)配合物[Cu12(tidhd)4(MeOH)8(CH3COO)8](MeOH)0.8 (Htidhd = 1,1,7,7-四(咪唑-2-基)-2,6通过聚咪唑 1,1,7,7-四(咪唑-2-基)-2,6-二氮杂庚烷 (Htidahp) 与乙酸铜在甲醇溶液。配合物在三斜空间群 P 中结晶，a = 9.1204(1), b = 13.5139(2), c = 27.6925(5), α = 76.8006(6)°, β = 82.8066(7)°, γ9 = 76.45 (9)°, Z = 1。结构分析表明配合物的晶胞在三种不同的配位环境中含有十二个铜(II)离子。该复合物是中心对称的，两个六核单元由两个 μ3-乙酸根阴离子连接 [Cu1-Cu1a 距离为 3.5507(7) A]。通过桥连咪唑配体的磁性超交换相互作用似乎是该复合物中最重要的磁性相互作用。磁化率测量与 6-300
• Chloro-bridged Cu(II) pairs linked into a 1D coordination polymer through a dinucleating imidazole-based ligand: 3D structure and magnetism
  作者：Yufei Song、Chiara Massera、Olivier Roubeau、Anna Maria Manotti Lanfredi、Jan Reedijk

  DOI：10.1016/j.poly.2005.04.020

  日期：2005.8

  Reaction of the ligand 1,1,7,7-tetrakis(imidazol-2-yl)-2,6-diazaheptane (H4L) with CUCl2 in MeCN results in the formation of an interesting ID polynuclear copper(II) complex with formula [Cu-4(H3L)(H2L)Cl-3(H2O)(2)]Cl-2 - 5H(2)O. The complex contains tetranuclear building blocks, and very interestingly, three of the four imidazole rings coordinated to Cu1 and Cu2 are dehydronated. Nevertheless, all the imidazolate rings are coordinated to Cu in a monodentate mode, although each dehydronated N is strongly hydrogen bonded to a lattice water molecule. The Cu-Cu distances between the copper(II) atoms in the tetranuclear units vary from 5.843 to 6.013 angstrom. The polynuclear complex, based on chloro-bridged Cu(II) pairs, is further stabilized by stacking interaction between imidazolate moieties and by a network of intermolecular hydrogen bonds. The differences between the ligand-field spectrum and the UV-Vis spectrum of the complex in MeOH indicate that the complex may partially dissociate in MeOH, as also evidenced by ESI-MS. The X-band EPR spectrum of the polycrystalline powder of the complex shows fairly broad isotropic signal centered at a g = 2.11, and EPR study in the MeOH solution at 77 K shows two group of signals due to [Cu(MeOH)(6)](2+) cation and the mononuclear species from the dissociated polynuclear compound. A weak antiferromagnetic interaction in dichloro-bridged Cu(IT) pair dominates the magnetic behaviour of the compound. (c) 2005 Elsevier Ltd. All rights reserved.