Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)–Oxo Sites in Magnesium-Diluted Fe2(dobdc) - Verma, Pragya; Vogiatzis, Konstantinos D; Planas, Nora; Borycz, Joshua; Xiao, Dianne J; Long, Jeffrey R; Gagliardi, Laura; Truhlar, Donald G (Journal of the American Chemical Society, 2015)
Keywords: Binding Sites; Catalysis; chemical bonding; Chemical calculations; Cluster chemistry; Coordination Complexes - chemistry; dehydrogenation; dissociation; enzymes; ethane; Ethane - chemistry; ethanol; Ethanol - chemical synthesis; Ethanol - chemistry; Ethyl groups; heme; Hydrocarbons; hydroxylation; INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; iron; Iron Compounds - chemistry; Magnesium - chemistry; methane; Models, Molecular; nitrous oxide; oxidation; Oxidation-Reduction; oxygen; Oxygen - chemistry; phenol; Quantum mechanics; Quantum Theory