TY - JOUR
T1 - Effect of solvent fluctuations in the electron-transfer process between two Fe+ ions
AU - González-Lafont, Angels
AU - Lluch, José M.
AU - Oliva, Antonio
AU - Bertrán, Juan
PY - 1989/12/1
Y1 - 1989/12/1
N2 - A Monte Carlo simulation of the solvent intervention in the process Fe+ + Fe+ → Fe2+ + Fe° in aqueous solution has been carried out within a classical model. The configurations whose solvation energy does not change when the electron-transfer process occurs, have been determined. The results obtained shows that the effect of the outer hydration shells can be very important in order to reach these isoenergetic configurations. Furthermore, an important energy dispersion in the configurations that makes possible the electron-transfer process has been found, this being due to the great complexity of the solvent fluctuations which leads to isoenergetic configurations.
AB - A Monte Carlo simulation of the solvent intervention in the process Fe+ + Fe+ → Fe2+ + Fe° in aqueous solution has been carried out within a classical model. The configurations whose solvation energy does not change when the electron-transfer process occurs, have been determined. The results obtained shows that the effect of the outer hydration shells can be very important in order to reach these isoenergetic configurations. Furthermore, an important energy dispersion in the configurations that makes possible the electron-transfer process has been found, this being due to the great complexity of the solvent fluctuations which leads to isoenergetic configurations.
U2 - 10.1039/F19898501207
DO - 10.1039/F19898501207
M3 - Article
SN - 0300-9599
VL - 85
SP - 1207
EP - 1215
JO - Journal of the Chemical Society, Faraday Transactions I
JF - Journal of the Chemical Society, Faraday Transactions I
IS - 6
ER -