The use of calculated reorganization energies in experimental electrochemical kinetics |
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Authors: | Mihai Buda |
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Affiliation: | 1. Department of Applied Physical Chemistry, Electrochemistry and Inorganic Chemistry, Faculty of Applied Chemistry and Materials Science, “Politehnica” University of Bucharest, Calea Grivitei 132, 010737, Bucharest, Romania
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Abstract: | Calculated reorganization energies in solution using the polarizable continuum model implemented in Gaussian 03 are compared to experimental values of the heterogeneous rate constants for the reduction of a wide variety of neutral molecules in dimethylformamide. The calculated reorganization energies are fully consistent with the experimental data; the computational procedure may in fact be quite useful for estimating the reorganization energies for outer-sphere electrochemical reactions. From the comparison between the calculated reorganization energy values and the experimental values for the heterogeneous rate constants, the adiabaticity of the redox couples' is discussed. |
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