TY - JOUR
T1 - Stepwise hydration of protonated proline
AU - Michaux, Catherine
AU - Wouters, Johan
AU - Perpète, Eric A.
AU - Jacquemin, Denis
PY - 2008/7/3
Y1 - 2008/7/3
N2 - Using an ab initio strategy accounting for the basis set superposition error and electron-correlation effects, we have investigated the stepwise hydration of the proline cation. Structures with 0-3 surrounding water molecules have been obtained, and major differences with respect to protonated glycine are highlighted. Several structures with similar energies actually coexist at each step, and we give indications that should help removing experimental doubts. The theoretical enthalpies and entropies meet the experimental observations, though the computed entropie changes when adding the third water molecule are overestimated.
AB - Using an ab initio strategy accounting for the basis set superposition error and electron-correlation effects, we have investigated the stepwise hydration of the proline cation. Structures with 0-3 surrounding water molecules have been obtained, and major differences with respect to protonated glycine are highlighted. Several structures with similar energies actually coexist at each step, and we give indications that should help removing experimental doubts. The theoretical enthalpies and entropies meet the experimental observations, though the computed entropie changes when adding the third water molecule are overestimated.
UR - http://www.scopus.com/inward/record.url?scp=47749144705&partnerID=8YFLogxK
U2 - 10.1021/jp8023155
DO - 10.1021/jp8023155
M3 - Article
AN - SCOPUS:47749144705
SN - 1520-6106
VL - 112
SP - 7702
EP - 7705
JO - The Journal of Physical Chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical
JF - The Journal of Physical Chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical
IS - 26
ER -