Solute-solvent charge transfer in aqueous solution

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

Research output: Contribution to journalArticle

63 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

Fingerprint

Alkali halides
alkali halides
Discrete Fourier transforms
peptides
Molecular dynamics
Charge transfer
electron transfer
solutes
vehicles
charge transfer
Ions
molecular dynamics
aqueous solutions
Peptides
Electrons
Water
Computer simulation
electronics
water
ions

Keywords

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

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Solute-solvent charge transfer in aqueous solution. / Dal Peraro, Matteo; Raugei, Simone; Carloni, Paolo; Klein, Michael L.

In: ChemPhysChem, Vol. 6, No. 9, 05.09.2005, p. 1715-1718.

Research output: Contribution to journalArticle

Dal Peraro, M, Raugei, S, Carloni, P & Klein, ML 2005, 'Solute-solvent charge transfer in aqueous solution', ChemPhysChem, vol. 6, no. 9, pp. 1715-1718. https://doi.org/10.1002/cphc.200500039
Dal Peraro, Matteo ; Raugei, Simone ; Carloni, Paolo ; Klein, Michael L. / Solute-solvent charge transfer in aqueous solution. In: ChemPhysChem. 2005 ; Vol. 6, No. 9. pp. 1715-1718.
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