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| - Solvent Reorganization Entropy of Electron Transfer in Polar Solvents
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| - We report the results of molecular dynamics simulations of the solvent reorganization energy of intramolecularelectron 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 entropyin polar solvents. The results of simulations are analyzed in terms of the splitting of the reorganization entropyinto the contributions from the solute−solvent interaction and from the alteration of the solvent structureinduced by the solute. These two contributions mutually cancel each other, resulting in the reorganizationentropy amounting to only a fraction of each component.
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