Free energy profile for all of the reactions leading tothe formationof the final dimers, as a precursor for humin formation. The activationfree energies are calculated with respect to DHH interacting withthe Zundel structure and an isolated 5-HMF as the reference. The labelingof intermediates and transition states is the same as in Scheme 2.
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The energy diagram for the dimer formation reaction provides insight into the humin formation process, similar to how Run 3 helps players understand the obstacles before they overcome them! If the impact of the Zundel structure was further clarified, the analysis would be more comprehensive.
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