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P-Doped carbon catalyst highly efficient for benzodiazepine synthesis. Tires valorisation

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dc.contributor.authorGodino Ojer, Marina
dc.contributor.authorRipoll Morales, Vanessa
dc.contributor.authorLópez Peinado, Antonio José
dc.contributor.authorMatos, Inés
dc.contributor.authorBernardo, María
dc.contributor.authorLapa, Nuno
dc.contributor.authorFonseca, Isabel M.
dc.contributor.authorPérez Mayoral, María Elena
dc.date.accessioned2025-03-18T08:44:40Z
dc.date.available2025-03-18T08:44:40Z
dc.date.issued2023-07-01
dc.descriptionThis is an Accepted Manuscript of an article published by Elsevier in "Catalysis Today, 419", available at: https://doi.org/10.1016/j.cattod.2023.114160
dc.descriptionEste es el manuscrito aceptado del artículo publicado por Elsevier en "Catalysis Today, 419", disponible en línea: https://doi.org/10.1016/j.cattod.2023.114160
dc.description.abstractCarbon catalysts prepared from pyrolysis of spent tires are found to efficiently catalyse the synthesis of benzodiazepine 1, from o-phenylendiamine 2 and acetone 3, with high conversions and selectivity, under mild reaction conditions, according to Scheme 1. The most acidic catalyst, CPN_H3PO4, obtained by chemical activation with H3PO4, resulted on the most efficient catalyst affording conversion values higher than 90 %, after 4 h of reaction time, and selectively leading to benzodiazepine 1 (90 %). On the other hand, the CPN and CPN_CO2 catalysts reached high conversions of 2 although diminished selectivity to 1, confirming that the carbon matrix is involved in the first steps of the reaction mainly catalyzing the formation of intermediate 4 as the main reaction product. Note that all the investigated catalysts are macroporous materials with pore size distribution large enough to favor diffusion of reactants and products. Therefore, the catalytic performance is mainly governed by the chemical surface, in particular by the presence of acid functions as phosphate groups anchored to the carbon surface or as SiP2O7 supported phase. Finally, considering both experimental and theoretical results, it seems that the most probable catalytic centers comprise phosphate functions in SiP2O7 catalyzing the last cyclization step to 1. Although electrophilicity of carbon acceptor (Cdouble bondN moiety) in the presence of model simulating phosphate groups anchored to the carbon surface was slightly superior, transition structure in the presence of model simulating SiP2O7 showed the smallest free energy barrier.en
dc.description.versionversión final
dc.identifier.citationGodino-Ojer, M., Morales, V. R., López Peinado, A. J., Bernardo, M., Lapa, N., Ferraria, A. M., do Rego, A. M. B., Fonseca, I. M., Matos, I., & Pérez-Mayoral, E. (2023). P-Doped carbon catalyst highly efficient for benzodiazepine synthesis. Tires valorisation. Catalysis Today, 419. https://doi.org/10.1016/j.cattod.2023.114160
dc.identifier.doihttps://doi.org/10.1016/j.cattod.2023.114160
dc.identifier.issn0920-5861 | eISSN 1873-4308
dc.identifier.urihttps://hdl.handle.net/20.500.14468/26299
dc.journal.titleCatalysis Today
dc.journal.volume419
dc.language.isoen
dc.publisherElsevier
dc.relation.centerFacultad de Ciencias
dc.relation.departmentQuímica Inorgánica y Química Técnica
dc.rightsinfo:eu-repo/semantics/openAccess
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/deed.es
dc.subject23 Química
dc.subject.keywordsCarbon materialsen
dc.subject.keywordsHeterogeneous catalysisen
dc.subject.keywordsFine chemicalsen
dc.subject.keywordsWaste valorizationen
dc.titleP-Doped carbon catalyst highly efficient for benzodiazepine synthesis. Tires valorisationen
dc.typeartículoes
dc.typejournal articleen
dspace.entity.typePublication
relation.isAuthorOfPublicationfad08ed0-f030-4d36-b45f-22a5c36558fc
relation.isAuthorOfPublicationa0e31477-6806-4f00-afdc-90c4136f232e
relation.isAuthorOfPublication.latestForDiscoveryfad08ed0-f030-4d36-b45f-22a5c36558fc
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