| 1410144-47-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 1410144-47-6
• 化学式: C₂₀H₂₄Ba₂O₁₂
• 分子量: 731.063
• InChiKey: LWWTWPLSSNFQAB-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  1,1'-(4,6-二羟基苯)二乙酮 在 lithium hydroxide monohydrate 、 barium(II) chloride 作用下， 以 乙醇 、 水 为溶剂， 反应 7.0h， 以71%的产率得到
  参考文献：
  名称：

  Structural diversity in binuclear complexes of alkaline earth metal ions with 4,6-diacetylresorcinol

  摘要：

  A new series of binuclear and mixed-ligand complexes with the general formula: [M-2(HnL)(m)L-x'(H2O)(y)Cl-z]; where M = Mg(II), Ca(II), Sr(II) and Ba(II): H2L = 4,6-diacetylresorcinol, the secondary ligand L' = acetyl-acetone (acac), 8-hydroxyquinoline (8-HQ) or 2,2'-bipyridyl (Bipy), n = 0-2, m = 1,2, x = 0,1,2,4, y = 0,2,4,5 and z = 0-2; have been synthesized. They have been characterized by the analytical and spectral methods (IR, H-1 NMR and mass) as well as TGA and molar conductivity measurements. The spectroscopic and conductance data suggested that the H2L ligand behaves as a neutral, monobasic or dibasic tetradentate ligand, depending on the basicity of the secondary ligand, through the two phenolic and two carbonyl groups. Binuclear octahedral geometry has been assigned to all of the prepared complexes in various molar ratios 2:2; 2:2:2; 1:2:1 and 1:2:4 (L:M:L'). Molecular orbital calculations were performed for the ligands and their complexes using Hyperchem 7.52 program on the bases of PM3 level and the results were correlated with the experimental data. The ligand and some of its alkaline metal(II) complexes showed antibacterial activity towards some of Gram-positive and Gram-negative bacteria, yeast (Candida albicans) and fungus (Aspergillus fumigatus). (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2012.05.067