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

Author:

Verma Pragya12,Vogiatzis Konstantinos D.12,Planas Nora123,Borycz Joshua12,Xiao Dianne J.42,Long Jeffrey R.452,Gagliardi Laura12,Truhlar Donald G.12

Affiliation:

1. Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, United States

2. Nanoporous Materials Genome Center, University of Minnesota, Minneapolis, Minnesota 55455, United States

3. Department of Chemistry, University of Wisconsin-Eau Claire, Eau Claire, Wisconsin 54702, United States

4. Department of Chemistry, University of California, Berkeley, California 94720, United States

5. Materials Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California 94720, United States

Publisher

American Chemical Society (ACS)

Subject

Colloid and Surface Chemistry,Biochemistry,General Chemistry,Catalysis

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