ArticleNature chemistry2013
A 'clusters-in-liquid' method for calculating infrared spectra identifies the proton-transfer mode in acidic aqueous solutions.
Article in Nature chemistry, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 27 papers.
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27 citing papers in PubMed.
- Deciphering the infrared spectrum of the hydrated proton using full-dimensional quantum dynamics.Nature chemistry · 2026Article
- Synergistic Zundel-Eigen mechanism for proton transport in protic ionic liquids unraveled by machine learning force fields and NMR spectra.National science review · 2026Article
- Unveiling the intermediate hydrated proton in water through vibrational analysis on the 1750 cmNature communications · 2025Article
- Local Electronic Correlation in Multicomponent Møller-Plesset Perturbation Theory.Journal of chemical theory and computation · 2024Article
- Nuclear Quantum Effects Made Accessible: Local Density Fitting in Multicomponent Methods.Journal of chemical theory and computation · 2023Article
- From Local Covalent Bonding to Extended Electric Field Interactions in Proton Hydration.Angewandte Chemie (International ed. in English) · 2022Article
- The coupling of the hydrated proton to its first solvation shell.Nature communications · 2022Article
- Spectral signatures of excess-proton waiting and transfer-path dynamics in aqueous hydrochloric acid solutions.Nature communications · 2022Article
- Towards complete assignment of the infrared spectrum of the protonated water cluster HNature communications · 2021Article
- Infrared and NMR Spectroscopic Fingerprints of the Asymmetric HChemphyschem : a European journal of chemical physics and physical chemistry · 2021Article
- Slow Proton Transfer in Nanoconfined Water.ACS central science · 2020Article
- Understanding and Tracking the Excess Proton in Ab Initio Simulations; Insights from IR Spectra.The journal of physical chemistry. B · 2020Article
- Identifying Eigen-like hydrated protons at negatively charged interfaces.Nature communications · 2020Article
- Characterization of Intact Eukaryotic Cells with Subcellular Spatial Resolution by Photothermal-Induced Resonance Infrared Spectroscopy and Imaging.Molecules (Basel, Switzerland) · 2019Article
- Ultrafast Proton Transport between a Hydroxy Acid and a Nitrogen Base along Solvent Bridges Governed by the Hydroxide/Methoxide Transfer Mechanism.Journal of the American Chemical Society · 2019Article
- Vibrational Relaxation Dynamics of the Core and Outer Part of Proton-Hydration Clusters.The journal of physical chemistry. B · 2019Article
- Tracking Aqueous Proton Transfer by Two-Dimensional Infrared Spectroscopy and ab Initio Molecular Dynamics Simulations.ACS central science · 2019Article
- Energy Relaxation and Structural Dynamics of Protons in Water/DMSO Mixtures.The journal of physical chemistry. B · 2018Article
- Article
- Broadband 2D IR spectroscopy reveals dominant asymmetric HNature chemistry · 2018Article
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2 authors.
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Abstract
In liquid water the transfer of an excess proton between two water molecules occurs through the Zundel cation, H(2)O···H(+)···OH(2). The proton-transfer mode is the asymmetric stretch of the central O···H(+)···O moiety, but there is no consensus on its identification in the infrared spectra of acidic aqueous solutions. Also, in experiments with protonated gas-phase water clusters, its position shifts with cluster size, which makes its relationship with solution spectra unclear. Here we introduce a 'clusters-in-liquid' approach for calculating the infrared spectrum from any set of charges, even single protons. We apply this procedure to multistate empirical valence-bond trajectories of protonated liquid water and to ab initio molecular dynamics of the protonated water dimer and hexamer in the gas phase. The calculated proton-transfer mode is manifested in both systems as a peak near 1,740 cm(-1), in quantitative agreement with a band of similar frequency in the experimental infrared spectrum of protonated water clusters.
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