Solute–Solvent Charge Transfer in Aqueous Solution | Zendy

Dal Peraro Matteo | Zendy; Raugei Simone | Zendy; Carloni Paolo | Zendy; Klein Michael L. | Zendy

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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.

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