How does lowering the pH affect the thermodynamics and kinetics of oligomerization? The efficacy of our computational protocol to construct free energy maps for reactions of small organic molecules in aqueous solution at pH 7 is tested by studying whether neutral molecular acids can serve as a proxy for hydronium ion at different concentrations in formaldehyde oligomerization.

Molecular acids as a proxy to study formaldehyde oligomerization at lower pH: A computational study

251st National Meeting (2016)

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