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Solute–Solvent Charge Transfer in Aqueous Solution
Author(s) -
Dal Peraro Matteo,
Raugei Simone,
Carloni Paolo,
Klein Michael L.
Publication year - 2005
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200500039
Subject(s) - intermolecular force , aqueous solution , chemistry , solvent , charge (physics) , halide , electron transfer , chemical physics , molecular dynamics , ion , alkali metal , solvent effects , electron , computational chemistry , molecule , inorganic chemistry , organic chemistry , physics , quantum mechanics
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.