@article{10272/21356,
year = {2022},
month = {7},
url = {https://hdl.handle.net/10272/21356},
abstract = {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 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.},
organization = {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)},
publisher = {America Chemical Society},
title = {Direct Benzene Hydroxylation with Dioxygen Induced by Copper Complexes: Uncovering the Active Species by DFT Calculations},
author = {Borrego, Elena and Tiessler Sala, Laura and Lázaro, Jesús J. and Caballero Bevia, Ana and Pérez Romero, Pedro José and Lledós, Agustí},
}