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dc.contributor.authorBorrego, Elena
dc.contributor.authorTiessler Sala, Laura
dc.contributor.authorLázaro, Jesús J.
dc.contributor.authorCaballero Bevia, Ana 
dc.contributor.authorPérez Romero, Pedro José 
dc.contributor.authorLledós, Agustí
dc.identifier.citationBorrego, E., Tiessler-Sala, L., Lázaro, J. J., Caballero, A., Pérez, P. J., & Lledós, A. (2022). Direct Benzene Hydroxylation with Dioxygen Induced by Copper Complexes: Uncovering the Active Species by DFT Calculations. In Organometallics (Vol. 41, Issue 14, pp. 1892–1904). American Chemical Society (ACS).
dc.identifier.issn1520-6041 (electrónico)
dc.description.abstractThe direct oxidation of benzene into phenol using molecular oxygen at very mild temperatures can be promoted in the presence of the copper complex TpBr3Cu(NCMe) in the homogeneous phase in the presence of ascorbic acid as the source of protons and electrons. The stoichiometric nature, relative to copper, of this transformation prompted a thorough DFT study in order to understand the reaction pathway. As a result, the dinuclear species TpBr3CuII(μ-O•)(μ-OH)CuIITpBr3 is proposed as the relevant structure which is responsible for activating the arene C−H bond leading to phenol formation.es_ES
dc.description.sponsorshipWe thank the Spanish Ministerio de Ciencia e Innovación for Grants PID2020-113797RB-C21 (also financed by FEDER “Una manera de hacer Europa”) and PID2020 116861GB-I00. We also thank Junta de Andaluci ́ a (P18-RT-1536), the Universidad de Huelva (P.O.Feder UHU-1260216,) and Cátedra CEPSA for funding. E.B. thanks CEPSA for a Ph. D. fellowship. L.T.-S. thanks the Spanish Ministerio de Uni- versidades (grant FPU18/05895)
dc.publisherAmerica Chemical Societyes_ES
dc.relation.isversionofPublisher’s version
dc.rightsAtribución-NoComercial-SinDerivadas 3.0 España*
dc.titleDirect Benzene Hydroxylation with Dioxygen Induced by Copper Complexes: Uncovering the Active Species by DFT Calculationses_ES
dc.subject.unesco23 Química

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