Quantum chemical calculations of hydration electrostatics and electrochemical oxidation potential of cyclic nitroxide radicals

The oxidation potential E_ox of cyclic nitroxide radicals in water has been calculated using density functional theory methods and the polarizable continuum solvent model. Robust correlations were obtained between the calculated and experimental E_ox values with the lowest mean unsigned error of 10mV. The electrostatic model was demonstrated as a useful approximation for the calculations of E_ox.