A Monte Carlo simulation of free energy relationships for the electron transfer reaction between Fe+ and Fe2+ in water |
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Authors: | Angels Gonz lez-Lafont,Jos M. Lluch,Antonio Oliva,Juan Bertr n |
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Affiliation: | Angels González-Lafont,José M. Lluch,Antonio Oliva,Juan Bertrán |
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Abstract: | A free energy barrier ΔF≠ = 174.2 kJ/mol for the self-exchange electron transfer reaction model Fe+/Fe2+ in water has been calculated by combining Monte Carlo simulations and the statistical perturbation theory. We have shown that, even for those electron transfer reactions that present a very high free energy barrier of activation, the free energy curve behaves parabolically versus the reaction coordinate, which justifies the quadratic expression for the activation free energy done by Marcus. |
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