Please use this identifier to cite or link to this item: http://hdl.handle.net/10553/74807
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dc.contributor.authorAzofra Mesa, Luis Miguelen_US
dc.contributor.authorAlkorta, Ibonen_US
dc.contributor.authorElguero, Joséen_US
dc.contributor.authorToro-Labbé, Alejandroen_US
dc.date.accessioned2020-10-16T14:07:30Z-
dc.date.available2020-10-16T14:07:30Z-
dc.date.issued2012en_US
dc.identifier.issn1089-5639en_US
dc.identifier.urihttp://hdl.handle.net/10553/74807-
dc.description.abstractThe reaction mechanism of the hemiacetal formation from formaldehyde and methanol has been studied theoretically at the B3LYP/6-311+ +G(d,p) level. In addition to the study of the reaction between the isolated reactants, three different kinds of catalysis have been explored. The first one examines the use of assistants, especially bridging water molecules, in the proton transfer process. The second one attempts to increase the local electrophilicity of the carbon atom in formaldehyde with the presence of a Brønsted acid (H+ or H3O+ ). The last one considers the combined effect of both catalytic strategies. The reaction force, the electronic chemical potential, and the reaction electronic flux have been characterized for the reaction path in each case. In general, it has been found that structural rearrangements represent an important energetic penalty during the activation process. The barriers for the reactions catalyzed by Brønsted acids show a high percentage of electronic reorganization contribution. The catalytic effects for the reactions assisted by water molecules are due to a reduction of the strain in the transition state structures. The reaction that includes both acid catalysis and proton assistance transfer shows the lowest energy barrier (25.0 kJ mol−1 ).en_US
dc.languageengen_US
dc.relation.ispartofJournal of Physical Chemistry Aen_US
dc.sourceJournal of Physical Chemistry A [ISSN 1089-5639], 116, p. 8250−8259en_US
dc.subject2307 Química físicaen_US
dc.titleMechanisms of Formation of Hemiacetals: Intrinsic Reactivity Analysisen_US
dc.typeinfo:eu-repo/semantics/articleen_US
dc.typeArticleen_US
dc.identifier.doi10.1021/jp304495fen_US
dc.description.lastpage8259en_US
dc.identifier.issue31-
dc.description.firstpage8250en_US
dc.relation.volume116en_US
dc.investigacionCienciasen_US
dc.type2Artículoen_US
dc.description.numberofpages10en_US
dc.utils.revisionen_US
dc.identifier.ulpgcNoen_US
dc.description.sjr1,494
dc.description.jcr2,771
dc.description.sjrqQ2
dc.description.jcrqQ2
dc.description.scieSCIE
item.fulltextCon texto completo-
item.grantfulltextopen-
crisitem.author.deptGIR IUNAT: Fotocatálisis y espectroscopía para aplicaciones medioambientales.-
crisitem.author.deptIU de Estudios Ambientales y Recursos Naturales-
crisitem.author.orcid0000-0003-4974-1670-
crisitem.author.parentorgIU de Estudios Ambientales y Recursos Naturales-
crisitem.author.fullNameAzofra Mesa, Luis Miguel-
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