• Role of solvation structure in the shuttling of the hydrated excess proton

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      https://www.ias.ac.in/article/fulltext/jcsc/129/07/1045-1051

    • Keywords

       

      Empirical valence bond; reactive molecular dynamics; pre-solvation; proton transfer; proton transport.

    • Abstract

       

      The classic Marcus electron transfer reaction model demonstrated that a barrierless electron transfer reaction can occur when both the reactant and product have almost similar solvation environment. In our recently developed proton model, we have incorporated the pre-solvation concept and showed that it indeed facilitates the proton diffusion in aqueous solution. In this work, we further quantify the degree of pre-solvation using different structural parameters, e.g., tetrahedral order parameter, average numbers of hydrogen bonds. All theabove said parameters exhibit a very strong correlation with the proton share parameter. The more Zundel-like configurations have almost identical solvation environment for both the water molecules and support the presolvationconcept. However, in the case of Eigen-like configurations, the central hydronium and “special pair” water have distinctly different solvation structures.

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  • Journal of Chemical Sciences | News

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