Abstract
A simple semiempirical elementary act model for S n 2 nucleophilic substitution reactions of methyl halides occurring in aqueous solutions is presented. The contributions of various classical reaction coordinates including coordinates of chemical bond breaking, bond formation and polar medium (i.e. water) reorganization to the resulting free energy of activation is estimated on the principals of fundamental quantum mechanical elementary act theory. In contrast to several recent works it is concluded that the factors involved give nearly equal contributions for each reaction in the series. Possible tunneling effects for relatively light elements involved (H and F) are also estimated and found to be insignificant for the reactions considered due to the adiabatic mechanism of the elementary act, although resonance splitting of the energetic terms is expected to be small enough to use non-adiabatic approximation.
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