[Cu2(oxalate)(pyrazine)3]n | 168981-38-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: [Cu2(oxalate)(pyrazine)3]n
• CAS: 168981-38-2
• 化学式: C₁₆H₁₂Cu₂N₆O₈
• 分子量: 543.399
• InChiKey: AQJIHZQDSRCYCM-UHFFFAOYSA-J

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：

  草酸铜（II）半水合物 、 吡嗪 在 NaOH 作用下， 以 水 为溶剂， 生成 [Cu2(oxalate)(pyrazine)3]n
  参考文献：
  名称：

  An oxalate-linked copper(II) coordination polymer, [Cu2(oxalate)2(pyrazine)3]n, constructed with two different copper units: x-ray crystallographic and electronic structures

  摘要：

  The new copper(II) coordination polymer [CU2(mu-ox)(2)(mu-pyz)(pyz)(2)](n) (1) (ox = oxalate; pyz = pyrazine) has been synthesized and characterized. 1 crystallizes in the triclinic space group P ($) over bar 1 with a = 10.578(4) Angstrom, b = 11.603(5) Angstrom, c = 8.027(4) Angstrom, alpha = 92.11(5)degrees, beta = 103.10(3)degrees, gamma = 76.32(4)degrees, V = 932.3(8) Angstrom(3), Z = 2, and chemical formula CU2C16N6O8H12. 1 shows an extended sheet structure of copper(II) ions bridged by oxalate anions and pyrazine. The repeating unit of (Cu-2(mu-ox)(2)(mu-pyz)(pyz)(2)) contains two types of 4 + 2 coordination environments with O4N2, which are characteristic of pyz coordination; one of the two copper atoms has only terminally coordinated pyz molecules while the other is linked by bridging pyz molecules. The Cu-ox-Cu-sequence displays as pleated ribbon, thus planes of Cu-ox-Cu form a boat conformation. In addition to the coordination bond linking, there is stack linking of pyz molecules whose column runs along the ribbon. The magnetic susceptibilities were measured to 2 K and analyzed in terms of an alternating-chain Heisenberg-exchange model (H = -2J Sigma(i=1)(n/2) [S-2i. S-2i-1 + alpha S-2i. S-2i+1]) to yield J = -20.4 cm(-1) and alpha = 0.85. The alternate arrangement of the copper geometries along a ribbon leads to that of the magnetic orbitals. This well explains the value of J smaller than that of [Cu(ox)](n) without apical ligands and comparable to that of [CU(ox)(NH3)(2)](n). The density functional MO calculation and EHMO band calculations were carried out to delineate the electronic structure and the role of pyz molecules in the extended structure.

  DOI：

  10.1021/ic00123a012