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<p>The complexation of yttrium(III) with cysteine has been studied by experimental methods and quantum-chemical modeling (DFT and GFN2-xTB). The stepwise and overall stability constants have been determined in aqueous solution at 298.15&#xa0;K and ionic strength 0.1&#xa0;M (NaCl). The complex [YCys<sub>3</sub>·2H<sub>2</sub>O] has been synthesized and characterized by potentiometric titration, FTIR spectroscopy, and X-ray powder diffraction. It has been established that the ligand coordinates predominantly via the sulfur atom of the thiol group and the carboxylate oxygen atoms. The optimized geometry, calculated using the GFN2-xTB method, corresponds to a true minimum on the potential energy surface and shows good agreement with experimental IR data. The negative Gibbs free energy of formation (ΔG =—87 ± 20&#xa0;kJ/mol) indicates the thermodynamic stability of the complex, which determines its potential for biomedical applications. The obtained results provide a foundation for the rational design of yttrium-based functional materials.</p>

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Quantum chemical and experimental modeling of yttrium(III) complexation with cysteine

  • 期刊论文

  • 发表日期：

    2026年6月18日

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  • Dmitry V. Bespalov,
  • Olga A. Golovanova

摘要

The complexation of yttrium(III) with cysteine has been studied by experimental methods and quantum-chemical modeling (DFT and GFN2-xTB). The stepwise and overall stability constants have been determined in aqueous solution at 298.15 K and ionic strength 0.1 M (NaCl). The complex [YCys3·2H2O] has been synthesized and characterized by potentiometric titration, FTIR spectroscopy, and X-ray powder diffraction. It has been established that the ligand coordinates predominantly via the sulfur atom of the thiol group and the carboxylate oxygen atoms. The optimized geometry, calculated using the GFN2-xTB method, corresponds to a true minimum on the potential energy surface and shows good agreement with experimental IR data. The negative Gibbs free energy of formation (ΔG =—87 ± 20 kJ/mol) indicates the thermodynamic stability of the complex, which determines its potential for biomedical applications. The obtained results provide a foundation for the rational design of yttrium-based functional materials.