trans-bis(3-hydroxypicolinate)bis(pydidine)nickel(II) | 1375070-37-3

• 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: trans-bis(3-hydroxypicolinate)bis(pydidine)nickel(II)
• CAS: 1375070-37-3
• 化学式: C₂₂H₁₈N₄NiO₆
• 分子量: 493.098
• InChiKey: FZJZKOOESXTTSX-UHFFFAOYSA-L

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：

  吡啶 、 diaquabis(3-hydroxypicolinate)nickel(II) 以 吡啶 为溶剂， 以71%的产率得到trans-bis(3-hydroxypicolinate)bis(pydidine)nickel(II)
  参考文献：
  名称：

  Structural preferences and isomerism in nickel(II) and copper(II) complexes with 3-hydroxypicolinic acid

  摘要：

  Recrystallization of [Ni(3-OHpic)(2)(H2O)(2)] (1) from pyridine (py) affords trans-[Ni(3-OHpic)(2)(py)(2)] (2), while cis-[Ni(3-OHpic)(2)(4-pic)(2)] (3) is obtained from 4-picoline (4-pic). The nickel(II) ion is octahedrally coordinated by two N,O-bidentate 3-hydroxypicolinate ligands in both 2 and 3, and by two pyridine molecules in trans positions (2) or two 4-picoline molecules in cis positions (3). [Cu(3-OHpic)(2)] reacted with 4-picoline to yield the pentacoordinated species [Cu(3-OHpic)(2)(4-Pic)] (4), but in the presence of 3-picoline (3-pic) the octahedral trans-[Cu(3-OHpic)(2)(3-pic)(2)] (5), similar to 2, was isolated. The crystal structures of 2-5 exhibit strong intramolecular O-H center dot center dot center dot O hydrogen bonds, but the intermolecular interactions are weak (C-H center dot center dot center dot O hydrogen bonds, pi-pi and C-H center dot center dot center dot pi interactions). DFT calculations showed a preference for octahedral coordination for both the nickel(II) and copper(II) complexes, and a very small preference for a cis arrangement of the monodentate ligands, as observed in 2 and 5. The cooperative effect of weak intermolecular interactions should be responsible for reversing the preferences, but no major driving force could be identified. Calculated (DFT) and experimental IR spectra for 2-5 were compared and characteristic bands assigned. Thermogravimetric studies showed the initial loss of two coordinated pyridine, 4-picoline or 3-picoline molecules in 2, 3 and 5, respectively. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.03.040