ArticleThe journal of physical chemistry. C, Nanomaterials and interfaces2026
Oxidative Ring-Opening of Dimethylfuran in Zeolitic Imidazolate Frameworks through Computational Design.
Article in The journal of physical chemistry. C, Nanomaterials and interfaces, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Furans are versatile feedstocks for producing valuable chemicals and fuels, with 2,5-dimethylfuran (DMF) particularly standing out for its potential in oxidative ring-opening reactions, yielding enediones. The zeolitic imidazolate framework ZIF-8 has shown promise as a mediator to achieve high selectivity, although a precise mechanistic understanding of how this heterogeneous system works is unclear. Here, we employ a computational protocol, combining a configurational search with force fields (GFN-FF) with a refinement at the periodic density functional theory (DFT) level, to model the oxidation of DMF with H
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