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 › peer-review

72 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

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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AU - Dal Peraro, Matteo

AU - Raugei, Simone

AU - Carloni, Paolo

AU - Klein, Michael L.

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KW - Electronic structure

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KW - Peptides

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