Solute-solvent charge transfer in aqueous solution

Matteo Dal Peraro, Simone Raugei, Paolo Carloni, Michael L. Klein

Research output: Contribution to journalArticle

71 Citations (Scopus)

Abstract

(Figure Presented) H bonds as main electron-transfer vehicles: DFT molecular dynamics simulations on the GlyGly peptide in water indicate that solute-solvent interactions appear to involve a significant amount of intermolecular charge transfer at the charged termini (see picture). Similar results are obtained for alkali halide ions in solution. The electronic charge mostly distributes uniformly throughout the H bonds, and it arranges electrostatically when they are absent.

Original languageEnglish
Pages (from-to)1715-1718
Number of pages4
JournalChemPhysChem
Volume6
Issue number9
DOIs
Publication statusPublished - Sep 5 2005

Keywords

  • Charge transfer
  • Density functional calculations
  • Electronic structure
  • Ions
  • Peptides

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

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