(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.
- Charge transfer
- Density functional calculations
- Electronic structure
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Physical and Theoretical Chemistry