Solute-solvent charge transfer in aqueous solution

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

doi:10.1002/cphc.200500039

Solute-solvent charge transfer in aqueous solution

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

Pacific Northwest National Laboratory

Research output: Contribution to journal › Article

68 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 language	English
Pages (from-to)	1715-1718
Number of pages	4
Journal	ChemPhysChem
Volume	6
Issue number	9
DOIs	https://doi.org/10.1002/cphc.200500039
Publication status	Published - Sep 5 2005

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Keywords

Charge transfer
Density functional calculations
Electronic structure
Ions
Peptides

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Physical and Theoretical Chemistry

Cite this

Dal Peraro, M., Raugei, S., Carloni, P., & Klein, M. L. (2005). Solute-solvent charge transfer in aqueous solution. ChemPhysChem, 6(9), 1715-1718. https://doi.org/10.1002/cphc.200500039

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10.1002/cphc.200500039