Simultaneous adsorption of benzene and dioxygen in CuHY zeolites as a precursor process to the aerobic oxidation of benzene to phenol.
نویسندگان
چکیده
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.
منابع مشابه
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ورودعنوان ژورنال:
- Physical chemistry chemical physics : PCCP
دوره 12 24 شماره
صفحات -
تاریخ انتشار 2010