TY - JOUR
T1 - Proton solvation and proton mobility
AU - Agmon, Noam
PY - 1999
Y1 - 1999
N2 - Experimental evidence for proton solvation and proton mobility is analyzed and the results are compared with recent simulations. Three factors contribute to differences in proton solvation energies: hydrogen-bond cleavage, changes in hydrogen-bond lengths, and proton delocalization. These factors are estimated from experimental attributes. In dilute acidic aqueous solutions H3O+ is more stable than H5O2+ by about 0.6 kcal/mol. This estimate, together with the activation energy for proton mobility, supports the 121 mechanism for proton mobility in which a protonated water monomer is transformed, by second-shell hydrogen-bond cleavage, to a protonated dimer and back to another protonated monomer.
AB - Experimental evidence for proton solvation and proton mobility is analyzed and the results are compared with recent simulations. Three factors contribute to differences in proton solvation energies: hydrogen-bond cleavage, changes in hydrogen-bond lengths, and proton delocalization. These factors are estimated from experimental attributes. In dilute acidic aqueous solutions H3O+ is more stable than H5O2+ by about 0.6 kcal/mol. This estimate, together with the activation energy for proton mobility, supports the 121 mechanism for proton mobility in which a protonated water monomer is transformed, by second-shell hydrogen-bond cleavage, to a protonated dimer and back to another protonated monomer.
UR - http://www.scopus.com/inward/record.url?scp=0033270518&partnerID=8YFLogxK
U2 - 10.1002/ijch.199900054
DO - 10.1002/ijch.199900054
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AN - SCOPUS:0033270518
SN - 0021-2148
VL - 39
SP - 493
EP - 502
JO - Israel Journal of Chemistry
JF - Israel Journal of Chemistry
IS - 3-4
ER -