The Influence of Water in Different Sites on Multi-Channel Reactions of the Proton Transfer of Serinamide

摘要

The multi-channel reactions of proton transfer of water-bridged serinamide have been investigated employing the B3LYP/6-311++G** level of the theory.The reactants,transition states and products of four channels have been optimized.Furthermore,the validity of these transition states has been validated by the internal reaction coordinate(IRC).The activation energies,standard enthalpy and free energy change have also been calculated.From the free energy changes we conclude that the water molecule serving as a bridge facilitates the proton transfer reaction.