Calculation of free-energy curves for the study of hydrolysis reactions in aqueous solution from ab initio potentials and molecular dynamics simulation

摘要

In the present work a theoretical study of chemistry react ions by means of molecular dynamics simulation, with solute-solvent interaction potentials derived from ab initio quantum calculations, is carried out. We apply the procedure proposed to the case of the neutral formamide hydrolysis: HCONH2 + H2O -> HCOOH + NH3 in aqueous solution via a concerted mechanism. We used the solvent as reaction coordinate and the free-energy curves for the calculation of the properties related with the reaction mechanisms, with especial interest in the structures of the species participating in the reaction, and in the reaction and activation energies.