Solvent reorganization entropy of electron transfer in polar solvents

Pradip K. Ghorai, Dmitry Matyushov

Research output: Contribution to journalArticlepeer-review

40 Scopus citations

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 languageEnglish (US)
Pages (from-to)8857-8863
Number of pages7
JournalJournal of Physical Chemistry A
Volume110
Issue number28
DOIs
StatePublished - Jul 20 2006

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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