Quantum mechanical/molecular mechanical studies of a novel reaction catalyzed by proton transfers in ambient and supercritical states of water

The quantum mechanical/molecular mechanical (QM/MM) studies of a reaction catalyzed by proton transfer in ambient and supercritical states of water were presented. It was found that the solvation energy for the transition state (TS) was larger than that for the reactant state in the supercritical water (SCW) resulting in the reduction of the activation energy by 3.7 kcal/mol. A reaction mechanism by stepwise proton translocation was also analyzed.