biostudies-literatureEkimova MDeutsche ForschungsgemeinschaftEuropean Research CouncilEuropean CommissionVerband der Chemischen Industrie14581-14592https://www.ebi.ac.uk/biostudies/studies/S-EPMC8168916biostudies-literatureUnknown141(37)Aqueous proton transport plays a key role in acid-base neutralization and energy transport through biological membranes and hydrogen fuel cells. Extensive experimental and theoretical studies have resulted in a highly detailed elucidation of one of the underlying microscopic mechanisms for aqueous excess proton transport, known as the von Grotthuss mechanism, involving different hydrated proton configurations with associated high fluxional structural dynamics. Hydroxide transport, with approximately 2-fold-lower bulk diffusion rates compared to those of excess protons, has received much less attention. We present femtosecond UV/IR pump-probe experiments and ab initio molecular dynamics simulations of different proton transport pathways of bifunctional photoacid 7-hydroxyquinoline (7HQ) in Journal of the American Chemical SocietyUltrafast Proton Transport between a Hydroxy Acid and a Nitrogen Base along Solvent Bridges Governed by the Hydroxide/Methoxide Transfer Mechanism.PMC8168916NI 492/13-1/SE 1008/11-1788704Hoffmann FNibbering ETJSebastiani DBekcioglu-Neff GEkimova MRafferty AKornilov OfalseUltrafast Proton Transport between a Hydroxy Acid and a Nitrogen Base along Solvent Bridges Governed by the Hydroxide/Methoxide Transfer Mechanism.Aqueous proton transport plays a key role in acid-base neutralization and energy transport through biological membranes and hydrogen fuel cells. Extensive experimental and theoretical studies have resulted in a highly detailed elucidation of one of the underlying microscopic mechanisms for aqueous excess proton transport, known as the von Grotthuss mechanism, involving different hydrated proton configurations with associated high fluxional structural dynamics. Hydroxide transport, with approximately 2-fold-lower bulk diffusion rates compared to those of excess protons, has received much less attention. We present femtosecond UV/IR pump-probe experiments and ab initio molecular dynamics simulations of different proton transport pathways of bifunctional photoacid 7-hydroxyquinoline (7HQ) in 2019-01-01T00:00:00Z2019 Sep2025-04-22T06:05:34.849Z2022-02-10T13:35:47.866ZS-EPMC81689163144675410.1021/jacs.9b03471