[Cu3(μ1,1-N3)4(N3)2(Meinic)2(DMF)2] | 272456-40-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: [Cu3(μ1,1-N3)4(N3)2(Meinic)2(DMF)2]
• 英文别名: tricopper;N,N-dimethylformamide;methyl pyridine-4-carboxylate;hexaazide
• CAS: 272456-40-3
• 化学式: C₂₀H₂₈Cu₃N₂₂O₆
• 分子量: 863.224
• InChiKey: NQTZZDNZVFUVJP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.33
• 重原子数：
  51
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  137
• 氢给体数：
  0
• 氢受体数：
  20

反应信息

• 作为产物：
  描述：

  异烟酸甲酯 、 sodium azide 、 copper(II) nitrate trihydrate 、 N,N-二甲基甲酰胺 以 水 、 N,N-二甲基甲酰胺 、 丙酮 为溶剂， 以20%的产率得到[Cu3(μ1,1-N3)4(N3)2(Meinic)2(DMF)2]
  参考文献：
  名称：

  Three New Polynuclear Copper(II) Complexes with the Symmetric [Cu(μ_1,1-N₃)₂Cu]²⁺ Core and Pyridine Derivatives:  Syntheses, Structure, and Magnetic Behavior

  摘要：

  Three new polynuclear copper(II) complexes, derived from the end-on azido bridging ligand and pyridine derivatives, have been synthesized, and their crystal structures have been determined by X-ray diffraction methods; they are the dinuclear compounds [Cu-2(mu(1,1)-N-3)(2)(4-Etpy)(4)(mu-NO3)(2)] (1), and [Cu-2(mu(1,1)-N-3)(2)(3-ampy)(4)(mu-NO3)(2)]. C2H5OH (2), and the trinuclear [Cu-3(mu(1,1)-N-3)(4)(N-3)(2)(Meinic)(2)(DMF)(2)] (3). 4-Etpy is 4-ethylpyridine, 3-ampy is 3-aminopyridine, and Meinic is methylisonicotinate. Compound 1, C28H36Cu2N12O6, crystallized in the monoclinic system, space group P2(1)/n, with a = 12.355(9) Angstrom, b = 12.474(4) Angstrom, c = 12.854(6) Angstrom, beta = 117.68(4)degrees, and Z = 2. Compound 2, C22H30Cu2N16O7, crystallized in the triclinic system, space group (P) over bar 1 with a = 9.695(2) Angstrom, b = 10.895(2) Angstrom, c = 7.909(2) Angstrom, alpha = 96.81(3)degrees, beta = 96.40(3)degrees, gamma = 96.56(3)degrees and Z = 1. Compound 3, C20H28Cu3N22O6, crystallized in the monoclinic system, space group P2(1)/n, with a = 7.755(2) Angstrom, b = 14.680(5) Angstrom, c = 15.810(5) Angstrom, beta = 102.81(2)degrees, and Z = 2. 1-3 have the symmetric [Cu(mu(1,1)-N-3)(2)Cu](2+) core and structural parameters outside the previously reported range. Magnetic susceptibility data, measured from 2 to 300 K, show strong ferromagnetic coupling for the dinuclear end-on compounds 1 and 2 and bulk moderate ferromagnetic coupling for the trinuclear compound 3. These data were fitted to the appropriate equations derived from the Hamiltonian H = -JS(1)S(2) for 1 and 2 and from the Hamiltonian H = -J(1)(SA1SB + SA2SB) - J(2)S(A)1.S-A2 for 3, giving the parameters J = 230.1 (1) cm(-1), g = 2.17(0.01) for 1, J = 223.2(2) cm(-1), g = 2.16(0.01) for 2, and J(1) = 47.3(2) cm(-1), J(2) = -22.5(1) cm(-1), g(A) = 2.26(0.02), g(B) = 2.07(0.03) for 3. The magnetic susceptibility data can be correlated with the structural parameters.

  DOI：

  10.1021/ic991135c