Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)–Oxo Sites in Magnesium-Diluted Fe2(dobdc)

• Published in: Journal of the American Chemical Society Vol. 137; no. 17; pp. 5770 - 5781
• Main Authors: Verma, Pragya, Vogiatzis, Konstantinos D, Planas, Nora, Borycz, Joshua, Xiao, Dianne J, Long, Jeffrey R, Gagliardi, Laura, Truhlar, Donald G
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 06.05.2015; American Chemical Society (ACS)
• Subjects: 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

The catalytic properties of the metal–organic framework Fe2(dobdc), containing open Fe­(II) sites, include hydroxylation of phenol by pure Fe2(dobdc) and hydroxylation of ethane by its magnesium-diluted analogue, Fe0.1Mg1.9(dobdc). In earlier work, the latter reaction was proposed to occur through a...