Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 137, Issue 51, Pages 16179-16186Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jacs.5b11252
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Funding
- Center for High Performance Computing at the University of Utah
- Office of Science of the U.S. Department of Energy [DE-AC52-06NA25396]
- Center for Advanced Research Computing at University of New Mexico
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Stable nitroxyl radical-containing compounds, such as 2,2,6,6-tetramethylpiperidine-N-oxyl (TEMPO) and its derivatives, are capable of electrocatalytically oxidizing a wide range of alcohols under mild and environmentally friendly conditions. Herein, we examine the structure function relationships that determine the catalytic activity of a diverse range of water-soluble nitroxyl radical compounds. A strong correlation is described between the difference in the electrochemical oxidation potentials of a compound and its electrocatalytic activity. Additionally, we construct a simple computational model that is able to accurately predict the electrochemical potential and catalytic activity of a wide range of nitroxyl radical derivatives.
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