Effect of the explicit solvation of 2-propanol on the Darzens reaction mechanism: A computational study

•The mechanism of the Darzens reaction between Re1 and Re2, in the gas phase and solvate, has been studied using DFT, NBO and QTAIM calculations.•The implicit solvation model does not change a lot the results found in the gas phase.•The explicit solvation caused a significant decrease in activation energies and an increase of the global electron transfer at TSs.•The explicit solvation contributed to an enhancement of the reactivity and the strength of interaction.