title: Predicting Electrocatalytic Properties: Modeling Structure-Activity Relationships of Nitroxyl Radicals.
abstract: 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.
authors.affiliation: Department of Chemistry, University of Utah , Salt Lake City, Utah 84112, United States.
authors.forename: David P
authors.initials: DP
authors.lastname: Hickey
authors.affiliation: Department of Chemistry, University of Utah , Salt Lake City, Utah 84112, United States.
authors.forename: David A
authors.initials: DA
authors.lastname: Schiedler
authors.affiliation: Department of Chemical & Biological Engineering, University of New Mexico , Albuquerque, New Mexico 87131, United States.|Theoretical Division, Los Alamos National Laboratory , Los Alamos, New Mexico 87545, United States.
authors.forename: Ivana
authors.initials: I
authors.lastname: Matanovic
authors.affiliation: Department of Chemistry, University of Utah , Salt Lake City, Utah 84112, United States.
authors.forename: Phuong Vy
authors.initials: PV
authors.lastname: Doan
authors.affiliation: Department of Chemical & Biological Engineering, University of New Mexico , Albuquerque, New Mexico 87131, United States.
authors.forename: Plamen
authors.initials: P
authors.lastname: Atanassov
authors.affiliation: Department of Chemistry, University of Utah , Salt Lake City, Utah 84112, United States.
authors.forename: Shelley D
authors.initials: SD
authors.lastname: Minteer
authors.affiliation: Department of Chemistry, University of Utah , Salt Lake City, Utah 84112, United States.
authors.forename: Matthew S
authors.initials: MS
authors.lastname: Sigman