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<p>This study presents a comprehensive investigation of the physicochemical and thermodynamic properties of a deep eutectic solvent prepared by the combination of choline chloride to levulinic acid at a molar ratio of 1:2, respectively. The thermal stability, a critical parameter governing the thermal behaviour of the prepared deep eutectic solvent (DES), was evaluated using Differential Scanning Calorimetry/Thermogravimetry analysis (DSC/TGA). Measurements of densities, speed of sound, and refractive indices were conducted for both the pure deep eutectic solvent and its binary mixtures with acetic acid and propanoic acid across the complete composition range of deep eutectic solvent at atmospheric pressure and different temperatures, ranging from 293.15&#xa0;K to 313.15&#xa0;K. The derived thermodynamic properties, including excess molar volumes, intermolecular free length, isentropic compressibilities, excess isentropic compressibilities, and refractive index deviations, were calculated to provide insights into the nature and strength of intermolecular interactions between the DES and acetic acid or propanoic acids. To further elucidate the intermolecular interactions, density functional theory (DFT) calculations complemented by non-covalent interaction (NCI) and reduced density gradient (RDG) analyses were performed on deep eutectic solvent (DES) and DES-carboxylic acid systems. The experimental data were successfully modelled using the Lorentz-Lorenz equation, demonstrating its reliability in predicting densities, refractive indices, and excess molar volumes.</p>

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Physicochemical properties and DFT insight into choline chloride-levulinic acid deep eutectic solvent and its binary mixtures with carboxylic acids

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年7月13日

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  • Andisiwe Jojo,
  • Bakusele Kabane,
  • Hitesh,
  • Prashant Singh,
  • Nirmala Deenadayalu

摘要

This study presents a comprehensive investigation of the physicochemical and thermodynamic properties of a deep eutectic solvent prepared by the combination of choline chloride to levulinic acid at a molar ratio of 1:2, respectively. The thermal stability, a critical parameter governing the thermal behaviour of the prepared deep eutectic solvent (DES), was evaluated using Differential Scanning Calorimetry/Thermogravimetry analysis (DSC/TGA). Measurements of densities, speed of sound, and refractive indices were conducted for both the pure deep eutectic solvent and its binary mixtures with acetic acid and propanoic acid across the complete composition range of deep eutectic solvent at atmospheric pressure and different temperatures, ranging from 293.15 K to 313.15 K. The derived thermodynamic properties, including excess molar volumes, intermolecular free length, isentropic compressibilities, excess isentropic compressibilities, and refractive index deviations, were calculated to provide insights into the nature and strength of intermolecular interactions between the DES and acetic acid or propanoic acids. To further elucidate the intermolecular interactions, density functional theory (DFT) calculations complemented by non-covalent interaction (NCI) and reduced density gradient (RDG) analyses were performed on deep eutectic solvent (DES) and DES-carboxylic acid systems. The experimental data were successfully modelled using the Lorentz-Lorenz equation, demonstrating its reliability in predicting densities, refractive indices, and excess molar volumes.