154237-12-4Relevant academic research and scientific papers
Predicting Electrocatalytic Properties: Modeling Structure-Activity Relationships of Nitroxyl Radicals
Hickey, David P.,Schiedler, David A.,Matanovic, Ivana,Doan, Phuong Vy,Atanassov, Plamen,Minteer, Shelley D.,Sigman, Matthew S.
, p. 16179 - 16186 (2015)
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.
