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 |
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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 journal › Article
}
TY - JOUR
T1 - Solute-solvent charge transfer in aqueous solution
AU - Dal Peraro, Matteo
AU - Raugei, Simone
AU - Carloni, Paolo
AU - Klein, Michael L.
PY - 2005/9/5
Y1 - 2005/9/5
N2 - (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.
AB - (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.
KW - Charge transfer
KW - Density functional calculations
KW - Electronic structure
KW - Ions
KW - Peptides
UR - http://www.scopus.com/inward/record.url?scp=24944543136&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=24944543136&partnerID=8YFLogxK
U2 - 10.1002/cphc.200500039
DO - 10.1002/cphc.200500039
M3 - Article
C2 - 16080223
AN - SCOPUS:24944543136
VL - 6
SP - 1715
EP - 1718
JO - ChemPhysChem
JF - ChemPhysChem
SN - 1439-4235
IS - 9
ER -