Issue 24, 2010

Simultaneous adsorption of benzene and dioxygen in CuHY zeolites as a precursor process to the aerobic oxidation of benzene to phenol

Abstract

Possible precursor complexes for the aerobic oxidation of benzene to phenol in CuHY zeolites were studied by QM/MM calculations. Structures limited to just one copper center were determined, in which both, benzene and dioxygen are adsorbed to and activated by the same transition metal cation. Frequency analyses reveal that these complexes can be identified by the frequency shift of the O2 stretching mode.

Graphical abstract: Simultaneous adsorption of benzene and dioxygen in CuHY zeolites as a precursor process to the aerobic oxidation of benzene to phenol

Article information

Article type
Paper
Submitted
14 Oct 2009
Accepted
11 Jan 2010
First published
10 Feb 2010

Phys. Chem. Chem. Phys., 2010,12, 6345-6351

Simultaneous adsorption of benzene and dioxygen in CuHY zeolites as a precursor process to the aerobic oxidation of benzene to phenol

S. Santra, H. Stoll and G. Rauhut, Phys. Chem. Chem. Phys., 2010, 12, 6345 DOI: 10.1039/B921531J

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