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<p>Quantum chemical calculations performed reproduce well the experimental data on the temperature dependence of the magnetic susceptibility of mononuclear complexes [Ln(PyrCOO)(acac)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>] (Ln = Dy, Er, Yb, Eu, Gd, Tb, Ho, Tm; PyrCOOH is pyrazine-2-carboxylic acid) in a DC magnetic field. The calculated signs of zero-field splitting energy, which are negative for all the complexes studied, make it possible to consider the complexes as single-molecule magnets.</p>

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Quantum chemical calculations of single-molecule magnets based on mononuclear complexes of lanthanides with pyrazine-2-carboxylate and acetylacetonate

  • 期刊论文

  • 发表日期：

    2025年9月1日

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  • N. N. Breslavskaya,
  • E. N. Timokhina,
  • T. Yu. Astakhova,
  • P. N. Vasilyev,
  • A. B. Ilyukhin,
  • A. V. Gavrikov,
  • N. N. Efimov

摘要

Quantum chemical calculations performed reproduce well the experimental data on the temperature dependence of the magnetic susceptibility of mononuclear complexes [Ln(PyrCOO)(acac)2(H2O)2] (Ln = Dy, Er, Yb, Eu, Gd, Tb, Ho, Tm; PyrCOOH is pyrazine-2-carboxylic acid) in a DC magnetic field. The calculated signs of zero-field splitting energy, which are negative for all the complexes studied, make it possible to consider the complexes as single-molecule magnets.