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dc.contributor.author
Martínez, José J.
dc.contributor.author
Silva, Leonardo
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Rojas, Hugo A.
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Romanelli, Gustavo Pablo
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Santos, Lucas A.
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Ramalho, Teodorico C.
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Brijaldo, María H.
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Passos, Fabio B.
dc.date.available
2018-06-29T20:32:01Z
dc.date.issued
2017-12
dc.identifier.citation
Martínez, José J.; Silva, Leonardo; Rojas, Hugo A.; Romanelli, Gustavo Pablo; Santos, Lucas A.; et al.; Reductive amination of levulinic acid to different pyrrolidones on Ir/SiO2-SO3H: Elucidation of reaction mechanism; Elsevier Science; Catalysis Today; 296; 12-2017; 118-126
dc.identifier.issn
0920-5861
dc.identifier.uri
http://hdl.handle.net/11336/50813
dc.description.abstract
Levulinic acid (LA) transformation to different pyrrolidones via reductive amination was studied using an Ir/SiO2-SO3H catalyst in liquid phase. The effects of solvent, amine concentration, H2 partial pressure, catalyst mass, and reuse were studied. The spent catalysts were evaluated by DRIFTS to obtain evidence of the interaction of levulinic acid with aniline on the catalyst surface. The sulfonic groups on SiO2 improved the yield to pyrrolidones and avoided side reactions. A reaction mechanism is proposed where the reductive amination occurs between LA and amine towards an intermediate amine that is then cycled. The Gibbs free energy for the reaction mechanism was evaluated. Besides, the HOMO and LUMO of the amine reactants and intermediates using density functional theory (DFT) with the B3LYP-D3 method were theoretically determined to understand the rate-limiting and the cyclization steps.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Pyrrolidones
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Reductive Amination
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Sulfonic Groups
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Otras Ingeniería Química
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Ingeniería Química
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INGENIERÍAS Y TECNOLOGÍAS
dc.title
Reductive amination of levulinic acid to different pyrrolidones on Ir/SiO2-SO3H: Elucidation of reaction mechanism
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-04-16T13:58:23Z
dc.journal.volume
296
dc.journal.pagination
118-126
dc.journal.pais
Países Bajos
dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Martínez, José J.. Universidad Pedagógica y Tecnológica de Colombia; Colombia
dc.description.fil
Fil: Silva, Leonardo. Universidad Pedagógica y Tecnológica de Colombia; Colombia
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Fil: Rojas, Hugo A.. Universidad Pedagógica y Tecnológica de Colombia; Colombia
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Fil: Romanelli, Gustavo Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; Argentina
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Fil: Santos, Lucas A.. Universidade Federal de Lavras. Departamento de Química; Brasil
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Fil: Ramalho, Teodorico C.. Universidade Federal de Lavras. Departamento de Química; Brasil
dc.description.fil
Fil: Brijaldo, María H.. Universidade Federal Fluminense; Brasil
dc.description.fil
Fil: Passos, Fabio B.. Universidade Federal Fluminense; Brasil
dc.journal.title
Catalysis Today
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.cattod.2017.08.038
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0920586117305606#!
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