Abstract
Preparation of 5-hydroxymethylfurfural (HMF) from fructose is a typical liquid-phase biomass conversion reaction, strongly affected by solvent media and acid catalysts, including fructose reactivity and HMF selectivity. Most works on solvent selection were conducted experimentally, however, lack of theoretical guidance. Herein, we applied experimental and theoretical techniques to investigate solvent effects of acetone–water solvent on HMF production. Factors including product distribution, key intermediate and byproduct identification, reaction pathways, and solvation simulation of solutes were systematically evaluated. The results indicate that water ensures high substrate concentration and assists intermolecular hydrogen transfer to accelerate reaction rate. Various HMF degradation reactions are introduced in the presence of water, however, are significantly inhibited by acetone. Moreover, acetone increases the population of high-reactive fructofuranose isomers, thus improving HMF yield. Therefore, water and acetone play a synergistic role in HMF preparation. Also, our findings provide theoretical insights for solvent selection and methodology for studying solvent effects.
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