Hickey, David P. Schiedler, David A. Matanovic, Ivana Doan, Phuong Vy Atanassov, Plamen Minteer, Shelley D. Sigman, Matthew S. Predicting Electrocatalytic Properties: Modeling Structure–Activity Relationships of Nitroxyl Radicals Stable nitroxyl radical-containing compounds, such as 2,2,6,6-tetramethylpiperidine-<i>N</i>-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. Electrocatalytic Properties;electrochemical oxidation potentials;nitroxyl;electrocatalytically oxidizing;derivative;electrocatalytic activity;compound 2015-12-30
    https://acs.figshare.com/articles/journal_contribution/Predicting_Electrocatalytic_Properties_Modeling_Structure_Activity_Relationships_of_Nitroxyl_Radicals/2093983
10.1021/jacs.5b11252.s002