Solvent effects on the energetic parameters and chemical reactivity in the keto-enol tautomeric equilibrium of substituted carbonyl compounds

► We analyze the effect of the water on the energetics of the keto-enol equilibrium. ► The influence of the water in the local reactivity parameters on the reaction is studied. ► An explicit solvent model with two water molecules lowers the barrier in 47 kcal/mol. ► The electrostatic potential showed the direction of the charge transfer process.