Simultaneous adsorption of benzene and dioxygen in CuHY zeolites as a precursor process to the aerobic oxidation of benzene to phenol.
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 O(2) stretching mode.
Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany.
Shampa
S
Santra
Hermann
H
Stoll
Guntram
G
Rauhut