dinitrato(benzylbis[2-(3,5-dimethyl-1-pyrazolyl)ethyl]amine)copper(II) | 167224-26-2

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: dinitrato(benzylbis[2-(3,5-dimethyl-1-pyrazolyl)ethyl]amine)copper(II)
• 英文别名: copper;N-benzyl-2-(3,5-dimethylpyrazol-1-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]ethanamine;dinitrate
• CAS: 167224-26-2
• 化学式: C₂₁H₂₉CuN₇O₆
• 分子量: 539.051
• InChiKey: MYSDNQNQAHICSG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  copper(II) nitrate trihydrate 、 N-benzylbis(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)amine 以 乙醇 为溶剂， 生成 dinitrato(benzylbis[2-(3,5-dimethyl-1-pyrazolyl)ethyl]amine)copper(II)
  参考文献：
  名称：

  X-ray Structures and Redox Properties of Copper(II) Bis(pyrazole) Complexes

  摘要：

  The copper complexes of bis[2-(3,5-dimethyl-1-pyrazolyl)ethyl] amine (1) and its benzylated derivative (2) have been studied as single crystals by X-ray crystallography and as powders and solutions by a variety of techniques. [Cu(1). 2NO(3)] (C14H25CuN7O7 including 1 H2O, 3) crystallized in the monoclinic space group Pc (No. 7) with a = 8.1596(9) Angstrom, b = 31.164(2) Angstrom, c = 7.7966(9) Angstrom, beta = 94.75(2)degrees, V = 1975.7(3) Angstrom(3), and Z = 4 (structure refinement converged to R(F) = 0.066 and R(wF)(2) = 0.227); [Cu(1)ClO4 . C2H5OH]ClO4 (C16H29Cl2CuN5O9, 4) crystallized in the orthorhombic space group Pna2(1) (No. 33) with a = 13.3463(7) Angstrom, b = 10.3925(9) Angstrom, c = 17.511(1) Angstrom, V = 2432.1(3) Angstrom(3), and Z = 4 (refined to R(F) = 0.063 and R(wF) = 0.052); [Cu(2). 2NO(3)] (C21H29CuN7O6, 5) crystallized in the monoclinic space group C2/c (No. 15) with a = 28.719(2) Angstrom, b = 8.6043(6) Angstrom, c = 23.034(2) Angstrom, beta = 124.767(7)degrees, V = 4675.7(7) Angstrom(3), and Z = 8 (refined to R(F) = 0.042 and R(wF) = 0.034); [Cu .(2). C2H5OH . Y](ClO4)(n) (C48H78Cl4Cu2N10O20, 6) (Y = H2O, n = 2, or ClO4-, n = 1) crystallized in the monoclinic space group P2(1)/c (No. 14) with a = 10.9488(9) Angstrom, b = 17.030(2) Angstrom, c = 32.893(3) Angstrom, beta = 92.185(7)degrees, V = 6129(1) Angstrom(3) and Z = 4 (refined to R(F) = 0.104 and R(wF) = 0.119). In complexes 3, 4, and 6, the ligand coordinated Cu(II) with a T-shaped arrangement of the nitrogen donor atoms. Ethanol coordinated in one of the apical positions in complexes 4 and 6. The amine nitrogen moved from the basal plane in 3 to the apical position in 5, where the copper had square pyramidal coordination geometry. The largest difference between 4 and 6 was a lengthening of 0.1 Angstrom in the bond between the Cu(II) and the amine nitrogen. Conductivity measurements revealed that the nitrate complexes behave as 1:1 electrolytes in acetonitrile solution, whereas the perchlorate complexes behaved as 2:1 electrolytes. The half-wave potentials, measured in acetonitrile by cyclic voltammetry, were -0.01, +0.15, +0.10, and +0.28 V for 3-6, respectively. The high redox potentials of the copper(II) bis(pyrazole) complexes, in particular for complex 6, are explained by the fact that the Cu(II) complexes have the correct ligand geometry for the stabilization of Cu(I).

  DOI：

  10.1021/ic00123a005