[Co(pyridine-2,6-dicarboxylic acid(-2H))(3,5-dimethylpyrazole)3]*H2O | 1252614-46-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吖庚因类
• 英文名称: [Co(pyridine-2,6-dicarboxylic acid(-2H))(3,5-dimethylpyrazole)3]*H2O
• 英文别名: [Co(2,6-PDC)(Hdmpz)3]*H2O；Tris(3,5-dimethyl-1H-pyrazole-kappaN^2^)(pyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)cobalt(II) monohydrate；cobalt(2+);3,5-dimethyl-1H-pyrazole;pyridine-2,6-dicarboxylate;hydrate
• CAS: 1252614-46-2
• 化学式: C₂₂H₂₇CoN₇O₄*H₂O
• 分子量: 530.509
• InChiKey: MKVUKYRRPBDQQP-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  0.06
• 重原子数：
  35
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  180
• 氢给体数：
  4
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  3,5-二甲基吡唑 、 吡啶-2,6-二甲酸 、 cobalt(II) diacetate tetrahydrate 以 甲醇 为溶剂， 以82.95%的产率得到[Co(pyridine-2,6-dicarboxylic acid(-2H))(3,5-dimethylpyrazole)3]*H2O
  参考文献：
  名称：

  Synthesis, structure and photophysical properties of two transitional metal supramolecular complexes

  摘要：

  Two supramolecular complexes: [Co(2,6-PDC)(Hdmpz)(3)]center dot H2O (1) and [Zn(2,6-PDC)(Hdmpz)(2)] (2) {2,6-PDC = pyridine-2,6-dicarboxylic acid, Hdmpz = 3,5-dimethylpyrazol}, self-assembles via O-H center dot center dot center dot O and N-H center dot center dot center dot O hydrogen bondings into supramolecular networks, which are characterized by elemental analyses. IR spectra and single crystal X-ray diffraction analysis. Both of them consist of two-dimensional networks that are stacked together by typical hydrogen bonding interactions (i.e. O-H center dot center dot center dot O and N-H center dot center dot center dot O). which often play important roles in the formation of low-dimensional into high-dimensional supramolecular networks. In addition, quantum chemistry calculations and surface photovoltage spectroscopy are performed firstly with the complexes. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2010.12.016