Solute–Solvent Charge Transfer in Aqueous Solution

Abstract

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.