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Abstract <p>Formation of Ln<sup>3+</sup> lanthanide complexes with di-(2-ethylhexyl) phosphoric acid (HDEHP) is studied by the density functional theory method. In the calculations, HDEHP is modeled by dimethylphosphoric acid (HDMP). It is shown that formation of the Ln(HDMP)<sub>3</sub>(DMP)<sub>3</sub> complex from the Ln(DMP)<sub>3</sub> complex in an organic medium is determined by two factors: lanthanide contraction and solvent polarity. The probability of Ln(HDMP)<sub>3</sub>(DMP)<sub>3</sub> formation decreases with increasing lanthanide serial number and increases with decreasing solvent polarity. The presence of complexes with a number of HDMP/DMP‾ ligands larger than six in the organic medium is unlikely.</p>

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Theoretical Study of Complexes of Phosphoric Acid Diesters with a Series of Trivalent Lanthanides

  • 期刊论文

  • 发表日期：

    2025年11月1日

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  • A. M. Shor,
  • S. S. Laletina,
  • V. A. Nasluzov,
  • E. A. Ivanova-Shor

摘要

Abstract

Formation of Ln3+ lanthanide complexes with di-(2-ethylhexyl) phosphoric acid (HDEHP) is studied by the density functional theory method. In the calculations, HDEHP is modeled by dimethylphosphoric acid (HDMP). It is shown that formation of the Ln(HDMP)3(DMP)3 complex from the Ln(DMP)3 complex in an organic medium is determined by two factors: lanthanide contraction and solvent polarity. The probability of Ln(HDMP)3(DMP)3 formation decreases with increasing lanthanide serial number and increases with decreasing solvent polarity. The presence of complexes with a number of HDMP/DMP‾ ligands larger than six in the organic medium is unlikely.