Methane-to-Methanol Oxidation by the Hydrated Iron(IV) Oxo Species in Aqueous Solution: A Combined DFT and Car-Parrinello Molecular Dynamics Study

Journal of the American Chemical Society

Volumn 126, Issue 13, 2004, Pages 4355-4365

  Ensing, Bernd ^a   Buda, Francesco ^a,c   Gribnau, Michiel C M ^b   Baerends, Evert Jan ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

^b UNILEVER RESEARCH VLAARDINGEN   (Netherlands)

^c LEIDEN UNIVERSITY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

BIOCATALYSTS; METHANOL; OXIDATION; SOLUTIONS;

FENTON'S REAGENT; SOLVENT EFFECTS;

METHANE;

COORDINATION COMPOUND; FERROUS GLUCONATE; FERROUS ION; HYDROGEN PEROXIDE; IRON DERIVATIVE; METHANE; METHANOL; ORGANIC COMPOUND; SOLVENT;

AQUEOUS SOLUTION; ARTICLE; CHEMICAL BOND; DENSITY FUNCTIONAL THEORY; ENERGY; FENTON REACTION; GAS; HYDRATION; MOLECULAR DYNAMICS; OXIDATION;

EID: 1842502865     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja038865a     Document Type: Article

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