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 | |
| 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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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