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dc.contributor.author | Rigotti, Thomas | es_ES |
dc.contributor.author | Casado Sánchez, Antonio | es_ES |
dc.contributor.author | Cabrera, Silvia | es_ES |
dc.contributor.author | Pérez-Ruiz, Raúl | es_ES |
dc.contributor.author | Líras, Marta | es_ES |
dc.contributor.author | De la Peña-O'Shea, Víctor | es_ES |
dc.contributor.author | Alemán, José | es_ES |
dc.date.accessioned | 2023-04-25T18:01:31Z | |
dc.date.available | 2023-04-25T18:01:31Z | |
dc.date.issued | 2018-07 | es_ES |
dc.identifier.issn | 2155-5435 | es_ES |
dc.identifier.uri | http://hdl.handle.net/10251/192953 | |
dc.description.abstract | [EN] A bifunctional photoaminocatalyst based on imidazolidinone and thioxanthone is presented. The preparation of these catalysts proceeds in a two-step synthesis that allows an easy tuning of the steric properties. The photophysical and electrochemical data of the imidazolidinone photocatalysts have been determined, indicating that the catalysts can work under visible light conditions. To corroborate the experimental observations, ground state geometry optimization and energy transition studies of thioxanthone and bifunctional catalyst 4c were optimized by time-dependent density functional theory (TD DFT) calculations. The alkylation of aldehydes with this photoaminocatalyst works with high enantioselectivities and yields due to the stereoelectronic properties of the catalyst. A rational mechanistic cycle based on different mechanistic experiments, TD DFT calculations, and laser flash photolysis is presented. | es_ES |
dc.description.sponsorship | The Spanish Government (CTQ2015-64561-R) and the European Research Council (ERC-CG, Contract 647550) are acknowledged. The authors acknowledge the generous allocation of computing time at the CCC (UAM). | es_ES |
dc.language | Inglés | es_ES |
dc.publisher | American Chemical Society | es_ES |
dc.relation.ispartof | ACS Catalysis | es_ES |
dc.rights | Reserva de todos los derechos | es_ES |
dc.subject | Bifunctional photocatalyst | es_ES |
dc.subject | Organocatalysis | es_ES |
dc.subject | Pyrrolidines | es_ES |
dc.subject | Photochemistry | es_ES |
dc.subject | Mechanism | es_ES |
dc.subject.classification | QUIMICA ORGANICA | es_ES |
dc.title | A Bifunctional Photoaminocatalyst for the Alkylation of Aldehydes: Design, Analysis, and Mechanistic Studies | es_ES |
dc.type | Artículo | es_ES |
dc.identifier.doi | 10.1021/acscatal.8b01331 | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/EC/H2020/647550/EU | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/MINECO//CTQ2015-64561-R/ES/NUEVAS APROXIMACIONES ORGANO- Y FOTO-CATALITICAS A LA SINTESIS DE PRODUCTOS ENANTIOMERICAMENTE ENRIQUECIDOS/ | es_ES |
dc.rights.accessRights | Abierto | es_ES |
dc.contributor.affiliation | Universitat Politècnica de València. Escuela Técnica Superior de Ingenieros Industriales - Escola Tècnica Superior d'Enginyers Industrials | es_ES |
dc.description.bibliographicCitation | Rigotti, T.; Casado Sánchez, A.; Cabrera, S.; Pérez-Ruiz, R.; Líras, M.; De La Peña-O'shea, V.; Alemán, J. (2018). A Bifunctional Photoaminocatalyst for the Alkylation of Aldehydes: Design, Analysis, and Mechanistic Studies. ACS Catalysis. 8(7):5928-5940. https://doi.org/10.1021/acscatal.8b01331 | es_ES |
dc.description.accrualMethod | S | es_ES |
dc.relation.publisherversion | https://doi.org/10.1021/acscatal.8b01331 | es_ES |
dc.description.upvformatpinicio | 5928 | es_ES |
dc.description.upvformatpfin | 5940 | es_ES |
dc.type.version | info:eu-repo/semantics/publishedVersion | es_ES |
dc.description.volume | 8 | es_ES |
dc.description.issue | 7 | es_ES |
dc.relation.pasarela | S\396041 | es_ES |
dc.contributor.funder | European Commission | es_ES |
dc.contributor.funder | Ministerio de Economía y Competitividad | es_ES |