tetrakis(coumarine-3-carboxylato)dimanganese(II) dihydrate | 1345719-66-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: tetrakis(coumarine-3-carboxylato)dimanganese(II) dihydrate
• 英文别名: [Mn2(CCA)4(H2O)2]
• CAS: 1345719-66-5
• 化学式: C₄₀H₂₄Mn₂O₁₈
• 分子量: 902.496
• InChiKey: OICZFNCCZSRRHU-UHFFFAOYSA-J

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：

  锰 、 水 、 香豆素-3-羧酸 以 sodium hydroxide 、 N,N-二甲基甲酰胺 为溶剂， 以81%的产率得到tetrakis(coumarine-3-carboxylato)dimanganese(II) dihydrate
  参考文献：
  名称：

  Molecular structure and spectroscopic studies on novel complexes of coumarin-3-carboxylic acid with Ni(II), Co(II), Zn(II) and Mn(II) ions based on density functional theory

  摘要：

  Novel Ni(II), Co(II), Zn(II) and Mn(II) complexes of coumarin-3-carboxylic acid (HCCA) were studied at experimental and theoretical levels. The complexes were characterised by elemental analyses, FT-IR, H-1 NMR, C-13 NMR and UV-Vis spectroscopy and by magnetic susceptibility measurements. The binding modes of the ligand and the spin states of the metal complexes were established by means of molecular modelling of the complexes studied and calculation of their IR, NMR and absorption spectra at DFT(TDDFT)/B3LYP level. The experimental and calculated data verified high spin Ni(II), Co(II) and Mn(II) complexes and a bidentate binding through the carboxylic oxygen atoms (CCA2). The model calculations predicted pseudo octahedral trans-[M(CCA2)(2)(H2O)(2)] structures for the Zn(II), Ni(II) and Co(II) complexes and a binuclear [Mn-2(CCA2)(4)(H2O)(2)] structure. Experimental and calculated H-1, C-13 NMR, IR and UV-Vis data were used to distinguish the two possible bidentate binding modes (CCA1 and CCA2) as well as mononuclear and binuclear structures of the metal complexes. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2011.09.041