KCS

Density functional theory calculations have been performed to calculate the redox potentials of TEMP and its derivatives in acetonitrile. The geometries have been optimized with the M062X/6-31+G** level, the single point energy calculations have been performed with the M062X/6-311+G** level at the optimized geometries, and the solvation energies have been calculated with the SMD/M062X/6-31+G** level. The calculated absolute redox potentials have been converted to the standard redox potentials using the experimental redox of TEMPO. The calculated redox potentials gives the mean absolute error of 0.1 V for the test set. This procedure has been applied to predict the standard redox potentials of some TEMPO derivatives. The calculated standard potentials have been used to screen TEMPO derivatives for redox flow battery.