| Abstract
| - Molecular dynamics simulations of aqueous solutions at infinite dilution of the reaction of water with ethene: H2O + CH2CH2 → CH3CH2OH were performed using Lennard-Jones 12-6-1 potentials to describe the solute−solvent interactions, and TIP3P to describe the water−water interactions. The Morokuma decomposition schemeof ab initio interaction energies at the SCF level and the dispersion component at the MP2 level were usedto reproduce the molecular parameters of the solute−water interaction potentials. The results show that thefunctions that use the EX-PL-DIS-ES interaction model to describe the solvation of the reactant, transitionstate, and product systems lead to good values of the reaction (ΔG) and acceptable values of the activation(ΔG#) free energy as compared with those from using AMBER-derived parameters, using the availabletheoretical and experimental data as referents.
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