期刊
CHEMICAL SCIENCE
卷 8, 期 12, 页码 8373-8383出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7sc02898a
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资金
- MINECO [CTQ2014-52769-C3-1-R, CTQ2014-54071-P]
- Norwegian Research Council through the Centre of Excellence for Theoretical and Computational Chemistry (CTCC) [179568/V30]
- Norwegian Metacenter for Computational Science (NOTUR) [nn4654k]
- EU Research Executive Agency for a Marie Curie Fellowship [CompuWOC/618303]
- CATEDRA CEPSA-UHU
A dual mechanism for direct benzene catalytic hydroxylation is described. Experimental studies and DFT calculations have provided a mechanistic explanation for the acid-free, Tp(x)Cu-catalyzed hydroxylation of benzene with hydrogen peroxide (Tp(x) = hydrotrispyrazolylborate ligand). In contrast with other catalytic systems that promote this transformation through Fenton-like pathways, this system operates through a copper-oxyl intermediate that may interact with the arene ring following two different, competitive routes: (a) electrophilic aromatic substitution, with the copper-oxyl species acting as the formal electrophile, and (b) the so-called rebound mechanism, in which the hydrogen is abstracted by the CuO moiety prior to the C-O bond formation. Both pathways contribute to the global transformation albeit to different extents, the electrophilic substitution route seeming to be largely favoured.
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