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<p>A ternary eutectic solvent (TDES [TBAB:EG:OA]) was prepared with a molar ratio of 1:1:1, using tetrabutylammonium bromide (TBAB) as the hydrogen-bond acceptor and ethylene glycol (EG) and oxalic acid (OA) as hydrogen-bond donors. Fourier transform infrared spectroscopy, proton nuclear magnetic resonance spectroscopy, and density functional theory (DFT) calculations confirmed that its formation originates from a complex noncovalent interaction network dominated by O–H…Br hydrogen bonds between components. The density, viscosity, and refractive index of the [TBAB:EG:OA] system mixed with water/acetonitrile were systematically measured over the full mole fraction range from 298.15 to 328.15&#xa0;K. Based on experimental data, excess properties such as excess molar volume, viscosity deviation, and refractive index deviation were further investigated. The activation energy for viscous flow in the mixture was derived using the Arrhenius equation. The results indicate that TDES exhibits strong intermolecular interactions with both solvents, leading to negative excess volume and negative viscosity deviation in the mixed systems. Among them, the acetonitrile system demonstrates a more pronounced volume contraction effect and viscosity-reducing capability. Analysis of the refractive index deviation further confirms the presence of stronger hydrogen-bonding interactions between water and TDES. This work provides critical fundamental physical property data and molecular insights for understanding the structure–activity relationships in TDES/molecular solvent mixtures, thereby advancing process design and optimization for such green solvents in fields such as extraction and separation.</p>

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Effect of Water/Acetonitrile on the Physical Properties of the Ternary Deep Eutectic Solvent [TBAB:EG:OA]

  • 期刊论文

  • 发表日期：

    2026年4月29日

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  • Yingying Zuo,
  • Rui Zhou,
  • Yanli Zhang,
  • Jianli Guo,
  • Jian Wang,
  • Jiao Wang,
  • Shuyan Zang

摘要

A ternary eutectic solvent (TDES [TBAB:EG:OA]) was prepared with a molar ratio of 1:1:1, using tetrabutylammonium bromide (TBAB) as the hydrogen-bond acceptor and ethylene glycol (EG) and oxalic acid (OA) as hydrogen-bond donors. Fourier transform infrared spectroscopy, proton nuclear magnetic resonance spectroscopy, and density functional theory (DFT) calculations confirmed that its formation originates from a complex noncovalent interaction network dominated by O–H…Br hydrogen bonds between components. The density, viscosity, and refractive index of the [TBAB:EG:OA] system mixed with water/acetonitrile were systematically measured over the full mole fraction range from 298.15 to 328.15 K. Based on experimental data, excess properties such as excess molar volume, viscosity deviation, and refractive index deviation were further investigated. The activation energy for viscous flow in the mixture was derived using the Arrhenius equation. The results indicate that TDES exhibits strong intermolecular interactions with both solvents, leading to negative excess volume and negative viscosity deviation in the mixed systems. Among them, the acetonitrile system demonstrates a more pronounced volume contraction effect and viscosity-reducing capability. Analysis of the refractive index deviation further confirms the presence of stronger hydrogen-bonding interactions between water and TDES. This work provides critical fundamental physical property data and molecular insights for understanding the structure–activity relationships in TDES/molecular solvent mixtures, thereby advancing process design and optimization for such green solvents in fields such as extraction and separation.