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dc.contributor.author | Vitillo, Jenny G. | es_ES |
dc.contributor.author | Presti, Davide | es_ES |
dc.contributor.author | Luz, Ignacio | es_ES |
dc.contributor.author | Llabrés i Xamena, Francesc Xavier | es_ES |
dc.contributor.author | Bordiga, Silvia | es_ES |
dc.date.accessioned | 2021-11-05T13:12:35Z | |
dc.date.available | 2021-11-05T13:12:35Z | |
dc.date.issued | 2020-10-29 | es_ES |
dc.identifier.issn | 1932-7447 | es_ES |
dc.identifier.uri | http://hdl.handle.net/10251/176215 | |
dc.description | This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpcc.0c06950. | es_ES |
dc.description.abstract | [EN] Imines are important building blocks in organic chemistry. Titanium-based metal-organic framework (MOF) MIL-125-NH2(Ti) can photocatalyze, under visible light and at room temperature, the selective aerobic oxidation of benzylamine to N-benzylidenebenzylamine. We investigated the reaction mechanism using catalytic tests, ex situ infrared spectroscopy, and density functional calculations. In the dark, the presence of MIL-125-NH2(Ti) alone does not improve the reaction yield with respect to a blank experiment. This poor catalytic performance in the dark is associated with the absence of polarizing species on the MOF surface, as confirmed by acetonitrile adsorption. Excitation with different spectral regions evidenced the determinant role of the 450 < lambda < 385 nm range for catalyst photoactivation. The calculations show that the last step of the reaction would have an energy barrier of 206 kJ mol(-1) in anhydrous conditions, while it decreases to 88 kJ mol(-1) only if the mechanism is mediated by two water molecules. | es_ES |
dc.description.sponsorship | Financial support by the Spanish Government is acknowledged through projects MAT2017-82288-C2-1-P and the Severo Ochoa program (SEV-2016-0683). We further thank Bartolomeo Civalleri for the kind help with the calculations and Diego Pellerej for experimental assistance. | es_ES |
dc.language | Inglés | es_ES |
dc.publisher | American Chemical Society | es_ES |
dc.relation.ispartof | The Journal of Physical Chemistry C | es_ES |
dc.rights | Reserva de todos los derechos | es_ES |
dc.title | Visible-Light-Driven Photocatalytic Coupling of Benzylamine over Titanium-Based MIL-125-NH2 Metal-Organic Framework: A Mechanistic Study | es_ES |
dc.type | Artículo | es_ES |
dc.identifier.doi | 10.1021/acs.jpcc.0c06950 | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/MAT2017-82288-C2-1-P/ES/MATERIALES HIBRIDOS MULTIFUNCIONALES BASADOS EN NANO-UNIDADES ESTRUCTURALES ACTIVAS/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/MINECO//SEV-2016-0683//Programa Estatal de Fomento de la Investigación Científica y Técnica de Excelencia/ | es_ES |
dc.rights.accessRights | Abierto | es_ES |
dc.description.bibliographicCitation | Vitillo, JG.; Presti, D.; Luz, I.; Llabrés I Xamena, FX.; Bordiga, S. (2020). Visible-Light-Driven Photocatalytic Coupling of Benzylamine over Titanium-Based MIL-125-NH2 Metal-Organic Framework: A Mechanistic Study. The Journal of Physical Chemistry C. 124(43):23707-23715. https://doi.org/10.1021/acs.jpcc.0c06950 | es_ES |
dc.description.accrualMethod | S | es_ES |
dc.relation.publisherversion | https://doi.org/10.1021/acs.jpcc.0c06950 | es_ES |
dc.description.upvformatpinicio | 23707 | es_ES |
dc.description.upvformatpfin | 23715 | es_ES |
dc.type.version | info:eu-repo/semantics/publishedVersion | es_ES |
dc.description.volume | 124 | es_ES |
dc.description.issue | 43 | es_ES |
dc.relation.pasarela | S\425555 | es_ES |
dc.contributor.funder | Ministerio de Economía y Competitividad | es_ES |
dc.contributor.funder | Ministerio Ciencia, Innovación y Universidades | es_ES |