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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Dehydration of Glucose to 5-(Hydroxymethyl)furfural and Anhydroglucose: Thermodynamic Insights
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Dehydration of Glucose to 5-(Hydroxymethyl)furfural and Anhydroglucose: Thermodynamic Insights

机译：葡萄糖脱水成5-（羟甲基）糠醛和脱水葡萄糖：热力学见解

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摘要

The G4 ab initio method was used in combination with the COSMO-SAC solvation model to predict the reaction free energies (AG) of glucose dehydration reactions in mixtures of water and dimethyl sulfoxide (DMSO). Experiments were also conducted to estimate the AG values for the dehydration of glucose to anhydro-glucofuranose and levoglucosan. The predicted AG values were found to be in quantitative agreement with the experimental values. The calculations show that hexose dehydration to 5-(hydroxymethyl)furfural (HMF) is an irreversible reaction, whereas glucose dehydration to anhydroglucose could be reversible depending upon the reaction conditions and choice of solvent. The calculations demonstrate the effect of a small amount of water in DMSO; this water can even be produced while dehydrating a highly concentrated solution of glucose and can affect glucose dehydration.
机译：G4从头算方法与COSMO-SAC溶剂化模型结合使用，可以预测水和二甲基亚砜（DMSO）混合物中葡萄糖脱水反应的反应自由能（AG）。还进行了实验以估计将葡萄糖脱水为脱水葡萄糖呋喃糖和左旋葡聚糖的AG值。发现预测的AG值与实验值在数量上一致。计算表明，己糖脱水成5-（羟甲基）糠醛（HMF）是不可逆的反应，而葡萄糖脱水成脱水葡萄糖的反应可能是可逆的，具体取决于反应条件和溶剂的选择。计算结果证明了少量水在DMSO中的影响。甚至在脱水高浓度的葡萄糖溶液时也会产生这种水，并且会影响葡萄糖的脱水。

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