Title: Low energy barrier proton transfer in protonated benzene-water complex
Authors: Kryachko, ES ×
Nguyen, Minh Tho #
Issue Date: 2001
Series Title: Journal of Physical Chemistry A vol:105 issue:1 pages:153-155
Conference: date:Univ Louvain, Dept Chem, B-3001 Louvain, Belgium
Abstract: Protonation of the rather weak piH-bonded benzene-water complex is studied at the MP2/6-31+G(d,p) computational level. It is shown that, contrary to the fact that benzene is more basic than water by 13.5 kcal/mol, the excess proton favors to reside on water forming the benzene-oxonium complex. This complex is formed via the coupled electron-proton transfer from the benzenium-water complex occurred through the low-energy barrier. The latter is associated with a transition state resembling a pi -complex and resulting from an avoided crossing of the potential energy surfaces describing the dissociation channels of both benzenium-water and benzene-oxonium complexes, respectively.
ISSN: 1089-5639
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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