ArticleChemical science2022
Quantum mechanical effects in acid-base chemistry.
Article in Chemical science, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Environmental Contributions to Proton Sharing in Protein Low-Barrier Hydrogen Bonds.Biochemistry · 2026Article
- Structured electrolytes facilitate Grotthuss-type transport for enhanced proton-coupled electron transfer reactions.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- Environmental Contributions to Proton Sharing in Protein Low-Barrier Hydrogen Bonds.bioRxiv : the preprint server for biology · 2025Article
- Quantum Mechanical Behavior of Hydrogen Bonds Enables Supramolecular Structure in a Weak Acid-Base Monoprotic Complex.Journal of the American Chemical Society · 2025Article
- Recent Advances in Probing Electron Delocalization in Conjugated Molecules by Attached Infrared Reporter Groups for Energy Conversion and Storage.ACS applied energy materials · 2025Review
- Structure and anomalous underscreening in ethylammonium nitrate solutions confined between two mica surfaces.Faraday discussions · 2023Article
- Computational Investigations of the Water Structure at the α-AlThe journal of physical chemistry. C, Nanomaterials and interfaces · 2023Article
Corrections and comments
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Acid-base chemistry has immense importance for explaining and predicting the chemical products formed by an acid and a base when mixed together. However, the traditional chemistry theories used to describe acid-base reactions do not take into account the effect arising from the quantum mechanical nature of the acidic hydrogen shuttling potential and its dependence on the acid base distance. Here, infrared and NMR spectroscopies, in combination with first principles simulations, are performed to demonstrate that quantum mechanical effects, including electronic and nuclear quantum effects, play an essential role in defining the acid-base chemistry when 1-methylimidazole and acetic acid are mixed together. In particular, it is observed that the acid and the base interact to form a complex containing a strong hydrogen bond, in which the acidic hydrogen atom is neither close to the acid nor to the base, but delocalized between them. In addition, the delocalization of the acidic hydrogen atom in the complex leads to characteristic IR and NMR signatures. The presence of a hydrogen delocalized state in this simple system challenges the conventional knowledge of acid-base chemistry and opens up new avenues for designing materials in which specific properties produced by the hydrogen delocalized state can be harvested.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.