triaqua(2,6-pyridinedicarboxylato)copper(II) | 15727-29-4

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: triaqua(2,6-pyridinedicarboxylato)copper(II)
• 英文别名: mer-[Cu(dipic)(OH₂)₃]；mer-[Cu(dipicolinate)(OH₂)₃]；(pdc)Cu(aq)₃；(Cu(pdc)(aq)₃)；[Cu(pyridine-2,6-dicarboxylate)(H2O)3]；[Cu(dpc)(water)3]；copper;pyridine-2,6-dicarboxylate;trihydrate
• CAS: 15727-29-4
• 化学式: C₇H₉CuNO₇
• 分子量: 282.697
• InChiKey: PPNYMEZLFPMKLL-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -4.67
• 重原子数：
  16
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  96.2
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  triaqua(2,6-pyridinedicarboxylato)copper(II) 以 neat (no solvent) 为溶剂， 生成 copper(II) oxide
  参考文献：
  名称：

  A novel three-dimensional supramolecular framework with one-dimensional channels: synthesis and crystal structure of [Cu(DPC)(H2O)3] (H2DPC=Pyridine-2,6-dicarboxylic acid)

  摘要：

  A new supramolecular compound formulated [Cu(DPC)(H2O)(3)] (H2DPC = Pyridine-2,6-dicarboxylic acid) was synthesized under mild conditions and characterized by elemental analyses, IR spectrum, thermogravimetric (TG) analysis and single-crystal X-ray diffraction. The crystal crystallizes in the monoclinic system, space group of C2/c with a = 6.4448(9) Angstrom, b = 23.192(3) Angstrom, c = 6.9139(12) Angstrom, alpha = 90degrees, beta = 106.622(11)degrees, gamma = 90degrees, V = 990.2(3) Angstrom(3), Z = 4, R = 0.0580, and wR(2) = 0.1522. The compound exhibits an interesting three-dimensional (3D) supramolecular framework structure with one-dimensional channels, which is constructed by extensive hydrogen-bonding and pi-pi stacking interactions. (C) 2003 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2003.10.015
• 作为产物：
  描述：

  copper(ll) sulfate pentahydrate 、 吡啶-2,6-二甲酸 、 水 以 乙醇 、 水 为溶剂， 以40%的产率得到triaqua(2,6-pyridinedicarboxylato)copper(II)
  参考文献：
  名称：

  A novel three-dimensional supramolecular framework with one-dimensional channels: synthesis and crystal structure of [Cu(DPC)(H2O)3] (H2DPC=Pyridine-2,6-dicarboxylic acid)

  摘要：

  A new supramolecular compound formulated [Cu(DPC)(H2O)(3)] (H2DPC = Pyridine-2,6-dicarboxylic acid) was synthesized under mild conditions and characterized by elemental analyses, IR spectrum, thermogravimetric (TG) analysis and single-crystal X-ray diffraction. The crystal crystallizes in the monoclinic system, space group of C2/c with a = 6.4448(9) Angstrom, b = 23.192(3) Angstrom, c = 6.9139(12) Angstrom, alpha = 90degrees, beta = 106.622(11)degrees, gamma = 90degrees, V = 990.2(3) Angstrom(3), Z = 4, R = 0.0580, and wR(2) = 0.1522. The compound exhibits an interesting three-dimensional (3D) supramolecular framework structure with one-dimensional channels, which is constructed by extensive hydrogen-bonding and pi-pi stacking interactions. (C) 2003 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2003.10.015

文献信息

• New complexes of Cu(II) with dipicolinate and pyridyl-based ligands: An experimental and DFT approach
  作者：Florencia Luzardo、Natalia Álvarez、Carlos Kremer、Andrea S.S. de Camargo、Jorge S. Gancheff

  DOI：10.1016/j.saa.2017.04.003

  日期：2017.8

  species occupy an in-plane position, and a water molecule was detected apically coordinated. To assess the effect of the nature of the pyridyl-substituent (para position) on electronic properties, other complexes were also synthesized: [Cu(dipic)(py)(OH2)], [Cu(dipic)(OH2)}2(μ-pyz)] and [Cu(dipic)(OH2)}(μ-pypy)Cu(dipic)}] (py=pyridine, pyz=pyrazine, pypy=(E)-1,2-bis(pyridine-4-yl)ethane). Absorptive

  提供了三种具有二吡啶甲酸和基于吡啶基的配体[Cu（dipic）（L）（OH2）]（L = 4-甲基吡啶，乙烯基吡啶，4-苯乙烯基吡啶； didic2- = dipicolinate）的新型单核铜（II）配合物。表征。X射线衍射研究说明了轻微扭曲的方锥体结构，其中二价阴离子dicic2-在美式服装中充当三齿配体，N-供体物种位于面内位置，并且检测到水分子呈顶点配位。为了评估吡啶基取代基（对位）的性质对电子性能的影响，还合成了其他配合物：[Cu（dipic）（py）（OH2）]，[Cu（dipic）（OH2）} 2 （μ-pyz）]和[Cu（dipic）（OH2）}（μ-pypy）Cu（dipic）}]（py =吡啶，pyz =吡嗪，pypy =（E）-1,2-bis（吡啶-4-基）乙烷）。在溶液和固态（反射率测量）中研究了UV-VIS区域的吸收行为。此外，还通过DFT计算进行了几何和总