Scholarlink

Abstract— <p>The mechanism of extraction of Fe(III) from hydrochloric aqueous solution by 1-octanol hydrophobic eutectic solvents is studied by means of quantum chemical modeling. It is found that the reaction pathway differs significantly depending on whether the inert component acts as a donor or acceptor of the hydrogen bond in the association with octanol. Based on the estimations of the strength of hydrogen bonds, it is shown that a weaker interaction between the components facilitates the extraction process according to the proposed mechanism. Moreover, the processing of the data on supramolecular association obtained by Born–Oppenheimer molecular dynamics demonstrates that intermolecular interactions between components influence the macrokinetics of the process. The strong interaction of the inert component with octanol leads to extended aggregation in the organic phase.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

The Mechanism of Fe(III) Extraction from Hydrocloric Solution by 1-Octanole-Based Eutectic Solvents: A Quantum Chemical Study

  • 期刊论文

  • 发表日期：

    2025年12月1日

查看全文
  • V. E. Maltseva,
  • A. V. Milevskaya,
  • N. A. Milevskii,
  • Yu. A. Zakhodyaeva,
  • A. A. Voshkin,
  • I. V. Ananyev

摘要

Abstract—

The mechanism of extraction of Fe(III) from hydrochloric aqueous solution by 1-octanol hydrophobic eutectic solvents is studied by means of quantum chemical modeling. It is found that the reaction pathway differs significantly depending on whether the inert component acts as a donor or acceptor of the hydrogen bond in the association with octanol. Based on the estimations of the strength of hydrogen bonds, it is shown that a weaker interaction between the components facilitates the extraction process according to the proposed mechanism. Moreover, the processing of the data on supramolecular association obtained by Born–Oppenheimer molecular dynamics demonstrates that intermolecular interactions between components influence the macrokinetics of the process. The strong interaction of the inert component with octanol leads to extended aggregation in the organic phase.