Al(malate)(1-) | 67400-84-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羟基酸及其衍生物
• 英文名称: Al(malate)(1-)
• 英文别名: Aluminum malate；aluminum;2-hydroxybutanedioate
• CAS: 67400-84-4
• 化学式: Al*C₄H₄O₅
• 分子量: 159.054
• InChiKey: CGJYBOQUNXQLDA-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -4.14
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  101
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  aluminum chloride hexahydrate 、 sodium malate 在 sodium hydroxide 、 hydrochloric acid 作用下， 以 水 为溶剂， 生成 Al(malate)(1-) 、 Al2(OH)3(malate)2(1-) 、 Al2(OH)(malate)3(1-) 、 Al2(OH)(malate)3(1-) 、 Al2(OH)2(malate)(2+)
  参考文献：
  名称：

  X-ray Absorption Spectroscopy of Aqueous Aluminum-Organic Complexes

  摘要：

  Aqueous-phase X-ray absorption near-edge structure (XANES) spectra were collected on dissolved Al complexes with organic ligands, including desferrioxamine B, EDTA, acetohydroxamate, malate, oxalate, and salicylate. Spectral interpretations were made using the density functional theory-based modeling package StoBe. The goals of this work were to study the geometric and electronic structural characteristics of these complexes relative to Al(H2O)(6)(3+) and to examine the utility of the aqueous Al XANES technique as a tool for probing Al speciation and structure. In the case of EDTA, aqueous Fourier-transform infrared spectroscopy was also used to corroborate the structures of the Al(EDTA)(-) and AlOH(EDTA)(2-) complexes. Synthetic XANES spectra calculated with StoBe reproduced the observed spectral differences between Al(H2O)(6)(3+), Al(dfoB)(+), and Al(EDTA)(-). The narrower XANES feature observed for Al(dfoB)(+) relative to Al(H2O)(6)(3+) can be attributed to a weaker splitting of the Al 3p - O 2p interactions in the former, while Al(EDTA)(-) exhibits split Al 3p - ligand interactions that likely result from the mixed O/N coordination. In complexes with mixed aqua/organic-oxygen ligation (Al-acetohydroxamate, Al-malate, Al-oxalate, and Al-salicylate), spectra exhibit linear, systematic changes in peak width as a function of H2O to organic ligand ratio in the Al coordination sphere. These results highlight the sensitivity of the aqueous Al K-edge XANES spectrum to coordination environment and demonstrate its utility as an experimental probe for future studies of Al speciation in complex solutions.

  DOI：

  10.1021/jp909656q

文献信息

• X-ray Absorption Spectroscopy of Aqueous Aluminum-Organic Complexes
  作者：Michael B. Hay、Satish C. B. Myneni

  DOI：10.1021/jp909656q

  日期：2010.5.27

  Aqueous-phase X-ray absorption near-edge structure (XANES) spectra were collected on dissolved Al complexes with organic ligands, including desferrioxamine B, EDTA, acetohydroxamate, malate, oxalate, and salicylate. Spectral interpretations were made using the density functional theory-based modeling package StoBe. The goals of this work were to study the geometric and electronic structural characteristics of these complexes relative to Al(H2O)(6)(3+) and to examine the utility of the aqueous Al XANES technique as a tool for probing Al speciation and structure. In the case of EDTA, aqueous Fourier-transform infrared spectroscopy was also used to corroborate the structures of the Al(EDTA)(-) and AlOH(EDTA)(2-) complexes. Synthetic XANES spectra calculated with StoBe reproduced the observed spectral differences between Al(H2O)(6)(3+), Al(dfoB)(+), and Al(EDTA)(-). The narrower XANES feature observed for Al(dfoB)(+) relative to Al(H2O)(6)(3+) can be attributed to a weaker splitting of the Al 3p - O 2p interactions in the former, while Al(EDTA)(-) exhibits split Al 3p - ligand interactions that likely result from the mixed O/N coordination. In complexes with mixed aqua/organic-oxygen ligation (Al-acetohydroxamate, Al-malate, Al-oxalate, and Al-salicylate), spectra exhibit linear, systematic changes in peak width as a function of H2O to organic ligand ratio in the Al coordination sphere. These results highlight the sensitivity of the aqueous Al K-edge XANES spectrum to coordination environment and demonstrate its utility as an experimental probe for future studies of Al speciation in complex solutions.