Abstract
Abstract The present paper describes molecular dynamics simulations of aqueous solutions with two solutes of different behaviour in water as formaldehyde and formamide. Lennard–Jones (12-6-1) type potentials obtained from ab initio MP2 level energies corrected with the superposition error basis set were employed to describe the solute–solvent interactions. The Coulomb interactions of these potentials were determined using several sets of solute atomic charges (in gas and solution phase), paying especial attention to the ESIE charges that reproduce the electrostatic component of the solute–water interaction energy. Some properties were evaluated to explain the effect of the solute on the thermodynamic ( U sol , U rel ,Δ H sol ), and dielectric ( e and τ ) response of the evolving medium. Small modifications to the traditional procedures were included in the calculations in order to improve the results.
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