aquaberyllium phthalocyaninate (3-picoline) | 1193227-67-6

• 英文名称: aquaberyllium phthalocyaninate (3-picoline)
• CAS: 1193227-67-6
• 化学式: C₆H₇N*C₃₂H₁₈BeN₈O
• 分子量: 632.688
• InChiKey: VRHRRFPTYGYXCZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 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：

  [Be(phthalocyaninato)(3-picoline)]*(3-picoline) 、 水 以 水 为溶剂， 生成 aquaberyllium phthalocyaninate (3-picoline)
  参考文献：
  名称：

  Structural characterisation of beryllium phthalocyaninato(2-) complexes axially ligated by O- and N-donating ligands

  摘要：

  Recrystallisation of beryllium phthalocyanine (BePc) in water-free 2-picoline (2-Mepy) and in water-free 3-picoline (3-Mepy) yields to obtain the BePc(2-Mepy)-2-Mepy (1) and BePc(3-Mepy)center dot 3-Mepy (II), while recrystallisation in wet (containing water) 2- and 3-picolines isomers yields to formation of the aquaberyllium phthalocyaninato(2-) complexes that crystallise with solvent molecule, 2-picoline (1a) or 3-picoline (Ila). Single crystal analyses show 4 + 1 coordination of the Be(II) ion in these complexes. It is equatorially ligated by the four N-isoindole atoms of Pc macrocycle and axially by the N-ring atom of 3-Mepy (11) or by 0 atom of water in la and Ila. Interaction of the central Be(II) ion of the BePc with axial N or O donating ligands leads to the saucer-shape form of Pc macrocycle and deviates the Be(U) from the N-4-isoindole plane by similar to 0.31 angstrom. Thus, pi-pi interaction between the pi-clouds of Pc aromatic macrorings in 11 and additionally the C-H... N hydrogen bonds in la and Ila are the forces responsible for the stabilisation of the molecular arrangement in the crystals. Thermogravimetric analyses confirm the compositions of the complexes. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2009.06.036