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Proton Solvation and Proton Mobility Department of Physical Chemistry and the Fritz Haber Research Center,
 

Summary: Proton Solvation and Proton Mobility
NOAM AGMON
Department of Physical Chemistry and the Fritz Haber Research Center,
The Hebrew University, Jerusalem 91904, Israel
Abstract
Experimental evidence for proton solvation and proton mobility is analyzed
and the results are compared with recent simulations. Three factors con­
tribute to differences in proton solvation energies: hydrogen­bond cleavage,
changes in hydrogen­bond lengths and proton delocalization. These factors
are estimated from experimental attributes. In dilute acidic aqueous solu­
tions H 3 O + is more stable than H 5 O +
2 by about 0.6 kcal/mol. This esti­
mate, together with the activation energy for proton mobility, supports the
121 mechanism for proton mobility in which a protonated water monomer is
transformed, by second­shell hydrogen­bond cleavage, to a protonated dimer
and back to another protonated monomer.
INTRODUCTION
Structure and dynamics are distinct concepts in chemistry, yet intimately related. In the
field of proton transfer reactions this has been realized early on, 1 and relations connecting
rate and equilibrium constants in this family of reactions are well documented. 2--6 Generally,

  

Source: Agmon, Noam - Institute of Chemistry, Hebrew University of Jerusalem

 

Collections: Chemistry