Transcription of Theoretical Calculation of Reduction Potentials
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Theoretical Calculation of Reduction Potentials
Chapter 4 Theoretical Calculation of Reduction Potentials Junming Ho, Michelle L. Coote1 ARC Center of Excellence for Free-Radical Chemistry and Biotechnology, Research School of Chemistry, Australian National University, Canberra ACT 0200, Australia Christopher J. Cramer1, Donald G. Truhlar1 Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street , Minneapolis, MN 55455-0431, USA I. Introduction II. Formal Definitions and Electrochemical Concepts A. Ionization Potentials and electron affinities B. Standard versus formal Potentials C. Effects of protonation D. Cyclic voltammetry E. Reversible and irreversible redox processes F. Liquid junction Potentials G. Reference electrodes III. Computation of Reduction Potentials A. Gas phase free energies of reaction B. Free energies of solvation C. Standard states D. Rates of electron transfer IV. Examples A.
calculation of molecular potential energy surfaces by electronic structure calculations, (ii) the treatment of nuclear motion, e.g., vibrations, and (iii) statistical mechanical averaging over relevant configurations, conformations, or solvent structures.
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