RT Journal Article
T1 Direct Benzene Hydroxylation with Dioxygen Induced by Copper Complexes: Uncovering the Active Species by DFT Calculations
A1 Borrego, Elena
A1 Tiessler Sala, Laura
A1 Lázaro, Jesús J.
A1 Caballero Bevia, Ana
A1 Pérez Romero, Pedro José
A1 Lledós, Agustí
AB The 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 understandthe 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.
PB America Chemical Society
SN 0276-7333
SN 1520-6041 (electrónico)
YR 2022
FD 2022-07-14
LK https://hdl.handle.net/10272/21356
UL https://hdl.handle.net/10272/21356
LA eng
NO Borrego, 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). https://doi.org/10.1021/acs.organomet.2c00202
NO We 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)
DS Repositorio Institucional de la Universidad de Huelva
RD 1 jun 2026