Influences of n (2-5) water molecules on the proton transfer in hydrated glycine complexes

N (here n is from 2 to 5) water molecules hydrated glycine complexes have been studied by MP2/6-31++G**//BLYP/6-31++G(++) method and influences of number increasing of water molecules on the proton transfer have been investigated. Proton transfers either by direct mode or by water-bridged mode, and in the water-bridged mode the number of water molecules in bridge can be from 1 to n. Number increasing of water molecules helps the zwitterionic glycine forms to be more stable, and helps the proton to transfer by lowering the transferring energy barrier. (C) 2012 Elsevier B.V. All rights reserved.