[BePc(H2O)](4-Mepy) | 1072030-89-7

• 英文名称: [BePc(H2O)](4-Mepy)
• CAS: 1072030-89-7
• 化学式: C₆H₇N*C₃₂H₁₈BeN₈O
• 分子量: 632.688
• InChiKey: JVGIBGCQCINHMX-UHFFFAOYSA-N

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：

  Be(phthalocyaninate)(4-picoline)*4-picoline 、 水 以 further solvent(s) 为溶剂， 生成 [BePc(H2O)](4-Mepy)
  参考文献：
  名称：

  Structural effect of the competition of 4-picoline and water molecules to form complexes with Be, Mg and Zn phthalocyanines

  摘要：

  The BePc(4-Mepy), MgPc(4-Mepy)(2) were recrystallised from wet 4-picoline and the aqua M((II) phthalocyaninato complexes, BePcH2O center dot (4-Mepy) (Ia), (MgPcH2O center dot (4-Mepy))(2) (IIa) and (MgPcH2O center dot (4Mepy)(2)) -(4-Mepy) (IIb), have been obtained. Recrystallisation of ZnPc(4-Mepy) in wet 4-picoline yields the P-ZnPc in microcrystalline form. The Ia, IIa and IIIb complexes were obtained in crystalline form. The composition of the Mg complexes (IIa and IIb) depends on the crystallisation temperature. The BePcH2O center dot (4-Mepy) compound crystallises in the centrosymmetric space group of the triclinic system, while both Mg complexes crystallise in the P2(1)/n space group of the monoclinic system. In all crystals the central M(II) atom (Be and Mg) is 4 + 1 coordinated, equatorially by four N-isoindole atoms of Pc macrocycle and axially by 0 atom of water molecule. interaction of the central M atom of MgPc with axially ligated water molecule leads to the saucer-shape of the Pc ring and deviates the central M(II) atom from the N-4-isondole plane by 0.308(2), 0.482(2) and 0.537(2) angstrom in Ia, IIa and IIb, respectively. The molecules in the Ia and IIa crystals are linked together by a pair of O-H center dot center dot center dot N hydrogen bonds between the H atom of water molecule and the azamethine N atom of the other Pc into a dimeric structure, and the 4-picoline molecules are linked to the (MPcH2O)(2) dimeric structure. In IIb crystal the MgPcH2O molecule is linked by O-H center dot center dot N hydrogen bonds with two 4-picoline molecules, while the third 4-picoline molecule interacts only by the van der Waals forces. The O-H center dot center dot center dot N hydrogen bonding system and the pi-pi interactions between the aromatic Pc macrocyles are the key for the molecular arrangement and stabilisation of the structure. The stability of the solid-state complexes was analysed by thermogravimetric measurements. Only the solid-state spectrum of IIa complex exhibits an intense near IR absorption band. The spectra of IIa and IIIb in solution are identical, the Q band is blue shifted in O-donor solvents comparing with the spectrum in N-donor solvents. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2008.06.024