Insights on the mechanism, reactivity and selectivity of fructose and tagatose dehydration into 5-hydroxymethylfurfural: A DFT study

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dc.careerEscuela de Ciencias Químicases
dc.category.authorprincipales
dc.contributor.authorMeneses Olmedo, Lorena Maribel
dc.contributor.correspondingMeneses Olmedo, Lorena Maribeles
dc.countryEcuadores
dc.date.accessioned2023-11-04T21:30:34Z
dc.date.available2023-11-04T21:30:34Z
dc.date.issued2020-11
dc.dedication.authorTCes
dc.description.abstractIn this study, a computational DFT study was performed to propose a new acid catalyzed mechanism to produce 5HMF from d-Fructose and d-Tagatose. The reactivity and selectivity towards 5HMF formation were analyzed, and the results revealed both saccharides present higher selectivity towards 5HMF with the first dehydration occurring on oxygen 2. Fructose seems to be more reactive than tagatose, although the dehydration process of the different hydroxyl groups on tagatose produces more unstable structures, which can undergo several side reactions. The new mechanism is proposed eliminating the tautomerization step and lowering the activation free energy of the second dehydration step in 21 kcal/mol.es
dc.facultyCiencias Exactas y Naturaleses
dc.id.author1002429411es
dc.id.type1es
dc.identifier.doihttp://dx.doi.org/10.1016/j.comptc.2020.113009es
dc.identifier.issn2210-271X
dc.identifier.urihttps://www.sciencedirect.com/science/article/abs/pii/S2210271X20303091es
dc.identifier.urihttps://repositorio.puce.edu.ec/handle/123456789/4577
dc.indexed.databaseScimago Journal Rankes
dc.list.authorsMeneses, L., Cuesta, S., Salgado, G., Cardona, W., Gerli, L., & Mendoza, L.es
dc.magazine.pageRange1-20es
dc.magazine.titleComputational and Theoretical Chemistryes
dc.magazine.volumeChapter1190es
dc.rightsOpenAccesses
dc.statepublishedes
dc.subjectBiomasaes
dc.subjectFructosaes
dc.titleInsights on the mechanism, reactivity and selectivity of fructose and tagatose dehydration into 5-hydroxymethylfurfural: A DFT studyes
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