AlCl₃Ph(1-) | 795241-28-0

• 英文名称: AlCl₃Ph(1-)
• CAS: 795241-28-0
• 化学式: C₆H₅AlCl₃
• 分子量: 210.446
• InChiKey: LSKMFPGMCCQITF-UHFFFAOYSA-K

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：

  三氯化铝 、 苯基氯化镁 以 四氢呋喃 为溶剂， 生成 AlCl₃Ph(1-) 、 AlPh₂Cl₂(1-)
  参考文献：
  名称：

  Structural Analysis of Electrolyte Solutions for Rechargeable Mg Batteries by Stereoscopic Means and DFT Calculations

  摘要：

  We present a rigorous analysis of unique, wide electrochemical window solutions for rechargeable magnesium batteries, based on aromatic ligands containing organometallic complexes. These solutions are comprised of the transmetalation reaction products of PhxMgCl2-x and PhyAlCl3-y in different proportions, in THF. In principle, these reactions involve the exchange of ligands between the magnesium and the aluminum based compounds, forming ionic species and neutral molecules, such as Mg2Cl3+center dot 6THF, MgCl2 center dot 4THF, and PhyAlCl4-y- (y = 0-4). The identification of the equilibrium species in the solutions is carried out by a combination of Raman spectroscopy, multinuclear NMR, and single-crystal XRD analyses. The association of the spectroscopic results with explicit identifiable species is supported by spectral analyses of specially synthesized reference compounds and DFT quantum-mechanical calculations. The correlation between the identified solution equilibrium species and the electrochemical anodic stability window is investigated. This study advances both development of new nonaqueous solution chemistry and possible development of high-energy density rechargeable Mg batteries.

  DOI：

  10.1021/ja1098512

文献信息

• Multinuclear Magnetic Resonance Spectroscopy and Density Function Theory Calculations for the Identification of the Equilibrium Species in THF Solutions of Organometallic Complexes Suitable As Electrolyte Solutions for Rechargeable Mg Batteries
  作者：Nir Pour、Yossi Gofer、Dan T. Major、Keren Keinan-Adamsky、Hugo E. Gottlieb、Doron Aurbach

  DOI：10.1021/om300865a

  日期：2013.6.10

  (NMR) and density functional theory (DFT) study of electrolyte solutions based on organometallic complexes with aromatic ligands. These solutions constitute a unique electrolyte family possessing a wide electrochemical window, making them suitable for rechargeable magnesium batteries. In our previous study we identified equilibrium species in the solutions based on a combination of Raman spectroscopy and

  我们提出了基于具有芳香族配体的有机金属配合物的电解质溶液的多核核磁共振（NMR）和密度泛函理论（DFT）研究。这些解决方案构成了具有广阔的电化学窗口的独特电解质系列，使其适用于可充电镁电池。在我们先前的研究中，我们基于拉曼光谱和单晶XRD分析确定了溶液中的平衡物种，（1），在这里，我们将研究扩展到包括多核NMR分析。这些溶液由MgCl 2– x Ph x和AlCl 3– y Ph y的复分解反应产物组成以不同比例存在于THF中。原则上，这些反应涉及镁与铝基化合物之间的配体交换，形成离子物质和中性分子，例如Mg 2 Cl 3 + ·6THF，MgCl 2 ·4THF和AlCl 4 – y Ph y –（y = 0–4）。特殊合成的参考化合物的光谱分析和DFT量子力学计算支持从光谱结果识别溶液相物种。当前的方法揭示了有关有机金属配合物NMR位移的新方面，尤其是促进了离子和中性物质之间的区分。