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dc.contributor.authorAlegre-Requena, Juan V.es_ES
dc.contributor.authorMarqués-López, Eugeniaes_ES
dc.contributor.authorHerrera, Raquel P.es_ES
dc.date.accessioned2019-06-25T10:55:52Z-
dc.date.available2019-06-25T10:55:52Z-
dc.date.issued2017-
dc.identifier.citationACS Catalysis 7(10): 6430-6439 (2017)es_ES
dc.identifier.urihttp://hdl.handle.net/10261/184818-
dc.description.abstractThis computational and experimental study represents a case where “push–pull π+/π–” (PPππ) systems have shown a concrete application in chemistry apart from spectral tuning. The most notable finding of this investigation was that a mode of interaction unprecedented in catalysis, a PPππ system, played a crucial role in the Henry reaction catalyzed by a NOBIN-based squaramide. The results show that the PPππ system stabilizes the most favorable pathway, P1, with 2.7–4.7 kcal/mol. This is vital for the differentiation in energy of P1 over the remaining pathways and directly affects both the reactivity and stereoselectivity of this reaction. These results suggest that PPππ systems are promising tools with great potential for catalysis.es_ES
dc.description.sponsorshipWe thank the Government of Aragon DGA (Research Group E-104) for financial support of our research. J.V.A.-R. thanks the DGA for a predoctoral contract.es_ES
dc.language.isoenges_ES
dc.publisherAmerican Chemical Societyes_ES
dc.relation.isversionofPostprint-
dc.rightsopenAccesses_ES
dc.subjectpush−pulles_ES
dc.subjectPPππes_ES
dc.subjectHenryes_ES
dc.subjectSquaramidees_ES
dc.subjectOrganocatalysises_ES
dc.title“Push–Pull π+/π–” (PPππ) systems in catalysises_ES
dc.typeartículoes_ES
dc.identifier.doi10.1021/acscatal.7b02446-
dc.description.peerreviewedPeer reviewedes_ES
dc.relation.publisherversionhttps://doi.org/10.1021/acscatal.7b02446es_ES
dc.identifier.e-issn2155-5435-
dc.contributor.funderDiputación General de Aragónes_ES
dc.contributor.funderGobierno de Aragónes_ES
dc.relation.csices_ES
oprm.item.hasRevisionno ko 0 false*
dc.identifier.funderhttp://dx.doi.org/10.13039/501100010067es_ES
dc.contributor.orcidAlegre-Requena, Juan V. [0000-0002-0769-7168]es_ES
dc.contributor.orcidHerrera, Raquel P. [0000-0002-5244-9569]es_ES
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