Physical Sciences and Mathematics Commons^™

Expanding And Testing A Computational Method For Predicting The Ground State Reduction Potentials Of Organic Molecules On The Basis Of Empirical Correlation To Experiment, Eugene J. Lynch, Amy L. Speelman, Bryce A. Curry, Charles S. Murillo, Jason G. Gillmore

Faculty Publications

A method for predicting the ground state reduction potentials of organic molecules on the basis of the correlation of computed energy differences between the starting S-0 and one-electron-reduced D-0 species with experimental reduction potentials in acetonitrile has been expanded to cover 3.5 V of potential range and 74 compounds across 6 broad families of molecules. Utilizing the conductor-like polarizable continuum model of implicit solvent allows a global correlation that is computationally efficient and has improved accuracy, with r(2) > 0.98 in all cases and root mean square deviation errors of(mean absolute deviationsmV) for either B3LYP/6-311+G(d,p) or B3LYP//6-31G(d) with an appropriate choice …