Abstract
We report the results of molecular dynamics simulations of the solvent reorganization energy of intramolecular electron transfer in a charge-transfer molecule dissolved in water and acetonitrile at varying temperatures. The simulations confirm the prediction of microscopic solvation theories of a positive reorganization entropy in polar solvents. The results of simulations are analyzed in terms of the splitting of the reorganization entropy into the contributions from the solute-solvent interaction and from the alteration of the solvent structure induced by the solute. These two contributions mutually cancel each other, resulting in the reorganization entropy amounting to only a fraction of each component.
Original language | English (US) |
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Pages (from-to) | 8857-8863 |
Number of pages | 7 |
Journal | Journal of Physical Chemistry A |
Volume | 110 |
Issue number | 28 |
DOIs | |
State | Published - Jul 20 2006 |
ASJC Scopus subject areas
- Physical and Theoretical Chemistry