ArticleThe journal of physical chemistry. B2016
Reaction Mechanism for Direct Proton Transfer from Carbonic Acid to a Strong Base in Aqueous Solution I: Acid and Base Coordinate and Charge Dynamics.
Article in The journal of physical chemistry. B, 2016. 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.
- Ab initio deep neural network simulations reveal that carbonic acid dissociation is dominated by minority cis-trans conformers.Science advances · 2025Article
- The Role of Carbonate in Catalytic Oxidations.Accounts of chemical research · 2020Article
- Broadband fluorescence reveals mechanistic differences in excited-state proton transfer to protic and aprotic solvents.Chemical science · 2020Article
- Intact carbonic acid is a viable protonating agent for biological bases.Proceedings of the National Academy of Sciences of the United States of America · 2019Article
- CScientific reports · 2019Article
- Characterization of a trans-trans Carbonic Acid-Fluoride Complex by Infrared Action Spectroscopy in Helium Nanodroplets.Journal of the American Chemical Society · 2019Article
- Reaction Mechanism for Direct Proton Transfer from Carbonic Acid to a Strong Base in Aqueous Solution II: Solvent Coordinate-Dependent Reaction Path.The journal of physical chemistry. B · 2016Article
Corrections and comments
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Authors and funding
7 authors.
Funding
Abstract
Protonation by carbonic acid H2CO3 of the strong base methylamine CH3NH2 in a neutral contact pair in aqueous solution is followed via Car-Parrinello molecular dynamics simulations. Proton transfer (PT) occurs to form an aqueous solvent-stabilized contact ion pair within 100 fs, a fast time scale associated with the compression of the acid-base hydrogen-bond (H-bond), a key reaction coordinate. This rapid barrierless PT is consistent with the carbonic acid-protonated base pKa difference that considerably favors the PT, and supports the view of intact carbonic acid as potentially important proton donor in assorted biological and environmental contexts. The charge redistribution within the H-bonded complex during PT supports a Mulliken picture of charge transfer from the nitrogen base to carbonic acid without altering the transferring hydrogen's charge from approximately midway between that of a hydrogen atom and that of a proton.
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Registered trials
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