Alkyl halide/halide Exchange Reaction Path on the Free Energy Surface in Aqueous Solution

Abstract

Since many solvent molecules are around the solute molecules in solution, it is necessary to take account of free energy, i.e. not only enthalpy but also entropy. To evaluate how solvent molecules affect the reaction profile, we calculated the free energy changes along the exchange reaction path for X-+RX+100H₂O (R=Me, Et, i-Pr, t-Bu X=F, Cl). We calculated two-dimensional free energy surfaces to search the reaction path in aqueous solution.