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Computation of Oxidation and Reduction Potentials for Reversible and Dissociative Electron-Transfer Reactions in Solution

Winget, P.; Cramer, C. J.; Truhlar, D. G.
Theor. Chem. Acc. 2004, 112, 217.

Equilibrium free-energy cycles relating oxidation and reduction potentials in solution to ionization potentials and electron affinities in the gas phase are constructed and the utilities of various levels of theory for computing particular free-energy changes within these cycles are discussed within the context of several examples. Emphasis is placed on the use of quantum-mechanical continuum solvation models to compute free energies of solvation. Key systems discussed include quinones, substituted anilines, substituted phenols, and reductive dechlorination reactions.

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