Mechanism of oxidation of ethane to ethanol at Iron(IV)-oxo sites in magnesium-diluted Fe2(dobdc)

Journal of the American Chemical Society

Volumn 137, Issue 17, 2015, Pages 5770-5781

  Verma, Pragya ^a,d   Vogiatzis, Konstantinos D ^a,d   Planas, Nora ^a,d,e   Borycz, Joshua ^a,d   Xiao, Dianne J ^b,d   Long, Jeffrey R ^b,c,d   Gagliardi, Laura ^a,d   Truhlar, Donald G ^a,d  

^a University of Minnesota   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^d UNIVERSITY OF MINNESOTA   (United States)

^e UNIVERSITY OF WISCONSIN EAU CLAIRE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL ACTIVATION; CRYSTALLINE MATERIALS; ELECTRONIC STRUCTURE; ETHANE; ETHANOL; HYDROXYLATION; MAGNESIUM; MAGNESIUM COMPOUNDS; NITROGEN OXIDES; ORGANOMETALLICS; REACTION INTERMEDIATES; WAVE FUNCTIONS;

CATALYTIC MECHANISMS; CATALYTIC PROPERTIES; DISSOCIATION PATHWAYS; HYDROXYLATION OF PHENOL; MECHANISM OF OXIDATION; METAL ORGANIC FRAMEWORK; MULTIREFERENCE WAVE FUNCTIONS; UNCATALYZED REACTIONS;

IRON COMPOUNDS;

ALCOHOL; ETHANE; FERROUS ION; IRON; MAGNESIUM; NITROUS OXIDE; COORDINATION COMPOUND; IRON DERIVATIVE; OXYGEN;

ARTICLE; CATALYST; CELL VOLUME; CHEMICAL STRUCTURE; COMPARATIVE STUDY; COVALENT BOND; DEHYDROGENATION; DILUTION; DISSOCIATION; ELECTROPHILICITY; HYDROXYLATION; MAGNETISM; OXIDATION; OXIDATION REDUCTION POTENTIAL; BINDING SITE; CATALYSIS; CHEMISTRY; OXIDATION REDUCTION REACTION; QUANTUM THEORY; SYNTHESIS;

BINDING SITES; CATALYSIS; COORDINATION COMPLEXES; ETHANE; ETHANOL; IRON COMPOUNDS; MAGNESIUM; MODELS, MOLECULAR; OXIDATION-REDUCTION; OXYGEN; QUANTUM THEORY;

EID: 84928962998     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/jacs.5b00382     Document Type: Article

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