Simultaneous adsorption of benzene and dioxygen in CuHY zeolites as a precursor process to the aerobic oxidation of benzene to phenol
文献信息
Shampa Santra, Hermann Stoll, Guntram Rauhut
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.
期刊推荐

Journal of Asian Natural Products Research

Herald of the Russian Academy of Sciences

Colloid Journal

Acta Metallurgica Sinica-English Letters

Electroanalysis

Heteroatom Chemistry

Journal of Chemical Sciences

Polycyclic Aromatic Compounds

Critical Reviews in Solid State and Materials Sciences

Biocatalysis and Biotransformation
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.



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