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Solvation effect on the tunneling rates of proton transfer
Author(s) -
Esquivel J. L.,
Balmaceda D.,
MataSegreda J. F.
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560440871
Subject(s) - solvation , proton , quantum tunnelling , cndo/2 , chemistry , molecule , perpendicular , chemical physics , atomic physics , molecular physics , computational chemistry , physics , condensed matter physics , quantum mechanics , geometry , mathematics , organic chemistry
Solvation effect on the tunneling rates in the case of coupled motion of two protons along the reaction coordinate was semiempirically, CNDO /2, computed. The following molecular transition‐state complexes ( TSC ) were studied: + AH — BH — A , where A was either NH 3 or H 2 O and BH was HF . Solvation was modeled with water molecules attached to each side of the perpendicular axis, through the bridge HF at different distances F / O . FN and FO (on‐line) distances were also varied. Lower and narrower barriers were observed with the close positioning of the solvating molecules. This effect is reflected in higher tunneling probabilities. Thus, solvation favors the tunnel phenomenon in proton‐transfer processes. © 1992 John Wiley & Sons, Inc.