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For comparison, energy barriers estimated for the C-C bond formation step in proline-catalyzed intermolecular aldol reactions range between 9 and 15 kcal/mol: see ref 9e,f.
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1-7) = 2.7 kcal/mol and RT = 0.59 kcal/mol).
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For the full-energy diagram obtained with the solvated model, see the Supporting Information.
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note
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Identification of the stationary points associated with the protonation process and the C-C bond formation is in progress.
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