Abstract
The oxidation potential Eox 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 Eox values with the lowest mean unsigned error of 10 mV. The electrostatic model was demonstrated as a useful approximation for the calculations of Eox.
Full Text
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call