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<p>The extensive inter- and intramolecular hydrogen-bonding networks among microcrystalline cellulose (MCC) necessitate the development of highly effective solvent systems. In this work, two dihydroxyl pyridinium-based ionic liquids (ILs), namely 3-(hydroxymethyl)-1-(3-hydroxypropyl)-pyridinium chloride ([QPM][Cl]) and 3-(hydroxymethyl)-1-(6-hydroxyhexyl)-pyridinium chloride ([QHM][Cl]), were designed and evaluated for MCC dissolution. Their thermal stability, viscosity, and density were found to decrease when the alkyl chain extended from hydroxypropyl to hydroxyhexyl. Furthermore, at the same temperature, MCC dissolved faster in [QPM][Cl] than in [QHM][Cl], which was consistent with the density functional theory (DFT) calculations that revealed stronger hydrogen-bonding interactions between [QPM][Cl] and cellobiose. Specifically, the average hydrogen bond length in the cellobiose-[QPM][Cl] (2.032 Å) was shorter than that in the cellobiose-[QHM][Cl] (2.056 Å), and the interaction energy (ΔH) value of [QPM][Cl]-cellobiose (-515.054 kJ/mol) was lower than [QHM][Cl]-cellobiose (-509.897 kJ/mol). Atoms in Molecules (AIM) and Reduced Density Gradient (RDG) analyses further confirmed that stronger non-covalent interactions in the [QPM][Cl]-cellobiose system. These results provide molecular-level insights into the role of cation alkyl chain length and hydroxyl groups in cellulose dissolution, guiding the rational design of functional ILs for cellulose-based materials.</p>

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Experimental and theoretical studies on cellulose dissolution with pyridinium-based ionic liquids containing dihydroxyl group: cation type and alkyl chain length

  • 期刊论文

  • 发表日期：

    2026年5月29日

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  • Shengjiao Song,
  • Yilin Zhang,
  • Ying Wang,
  • Jinli Wei,
  • Linjiang Li,
  • Luyu Zou,
  • Huimin Zhao,
  • Qiao Sun,
  • Linghua Zhuang,
  • Guowei Wang

摘要

The extensive inter- and intramolecular hydrogen-bonding networks among microcrystalline cellulose (MCC) necessitate the development of highly effective solvent systems. In this work, two dihydroxyl pyridinium-based ionic liquids (ILs), namely 3-(hydroxymethyl)-1-(3-hydroxypropyl)-pyridinium chloride ([QPM][Cl]) and 3-(hydroxymethyl)-1-(6-hydroxyhexyl)-pyridinium chloride ([QHM][Cl]), were designed and evaluated for MCC dissolution. Their thermal stability, viscosity, and density were found to decrease when the alkyl chain extended from hydroxypropyl to hydroxyhexyl. Furthermore, at the same temperature, MCC dissolved faster in [QPM][Cl] than in [QHM][Cl], which was consistent with the density functional theory (DFT) calculations that revealed stronger hydrogen-bonding interactions between [QPM][Cl] and cellobiose. Specifically, the average hydrogen bond length in the cellobiose-[QPM][Cl] (2.032 Å) was shorter than that in the cellobiose-[QHM][Cl] (2.056 Å), and the interaction energy (ΔH) value of [QPM][Cl]-cellobiose (-515.054 kJ/mol) was lower than [QHM][Cl]-cellobiose (-509.897 kJ/mol). Atoms in Molecules (AIM) and Reduced Density Gradient (RDG) analyses further confirmed that stronger non-covalent interactions in the [QPM][Cl]-cellobiose system. These results provide molecular-level insights into the role of cation alkyl chain length and hydroxyl groups in cellulose dissolution, guiding the rational design of functional ILs for cellulose-based materials.