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Mechanistic insights into the lignin dissolution behaviors of a recyclable acid hydrotrope, deep eutectic solvent (DES), and ionic liquid (IL)
Green Chemistry ( IF 9.3 ) Pub Date : 2020/01/21 , DOI: 10.1039/c9gc02760b
Hairui Ji 1, 2, 3, 4 , Pingli Lv 1, 2, 3, 4, 5
Affiliation  

Currently, recyclable acid hydrotropes (p-TsOH), deep eutectic solvents (DES, ChCl-Lac), and ionic liquids (IL, [Amim][Cl]) are receiving increasing attention due to their superior delignification performance. However, very few mechanistic studies have shed light on the questions of how these solvents achieve the rapid dissolution of lignin and why they exhibit dramatic differences in the lignin removal. In this study, we first developed a comparative study of their delignification capacities. Under the same pretreatment temperature of 80 °C, three solvents exhibited a remarkable difference in the lignin removal: p-TsOH hydrotrope (86%, 1.5 h) > ChCl-Lac (11%, 15 h) > [Amim][Cl] (0%, 15 h). The extracted lignin samples were characterized via FTIR, TGA, 31P NMR, and 2D HSQC NMR spectroscopy to evaluate their structural properties. Moreover, mechanistic insights into the differences in lignin removal were analyzed via combined quantum chemistry (QC) calculations and molecular dynamics (MD) simulations. The results indicated that both C–H⋯π and strong H-bonding interactions contribute to the highest interaction energy (ΔE = 15.11 kcal mol−1) between p-TsOH hydrotrope and VG, which resulted in the high lignin removal.

中文翻译:

对可循环酸水溶助长剂,深共熔溶剂(DES)和离子液体(IL)的木质素溶解行为的机械分析

目前,可循环利用的酸性水溶助长剂(p -TsOH),深共熔溶剂(DES,ChCl-Lac)和离子液体(IL,[Amim] [Cl])由于其优异的脱木素性能而受到越来越多的关注。然而,很少有机理研究揭示这些溶剂如何实现木质素快速溶解以及为什么它们在木质素去除方面表现出巨大差异的问题。在这项研究中,我们首先对它们的脱木素能力进行了比较研究。在相同的80°C预处理温度下,三种溶剂在木质素去除方面表现出显着差异:-TsOH水溶助长剂(86%,1.5 h)> ChCl-Lac(11%,15 h)> [Amim] [Cl] (0%,15小时)。提取的木质素样品通过FTIR,TGA,31 P NMR和2D HSQC NMR光谱来评估其结构性质。此外,通过结合的量子化学(QC)计算和分子动力学(MD)模拟分析了对木质素去除差异的机械见解。结果表明,C–H⋯π和强H键相互作用均是p -TsOH水溶助长剂与VG之间最高的相互作用能( ΔE = 15.11 kcal mol -1),从而导致木质素的高去除率。
更新日期:2020-02-24
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