ArticleThe journal of physical chemistry. B2020
Ab Initio Molecular Dynamics Study of Phospho-Amino Acid-Based Ionic Liquids: Formation of Zwitterionic Anions in the Presence of Acidic Side Chains.
Article in The journal of physical chemistry. B, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed, 16 citations in OpenAlex.
- Synergistic Zundel-Eigen mechanism for proton transport in protic ionic liquids unraveled by machine learning force fields and NMR spectra.National science review · 2026Article
- How Robust Is the Reversible Steric Shielding Strategy for Photoswitchable Organocatalysts?The Journal of organic chemistry · 2022Article
- Perspectives in the Computational Modeling of New Generation, Biocompatible Ionic Liquids.The journal of physical chemistry. B · 2022Review
- Assessing the Structure of Protic Ionic Liquids Based on Triethylammonium and Organic Acid Anions.The journal of physical chemistry. B · 2021Article
- Cholinium amino acid-based ionic liquids.Biophysical reviews · 2021Review
Corrections and comments
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We present a computational analysis of the complex proton-transfer processes in two protic ionic liquids based on phosphorylated amino acid anions. The structure and the short time dynamics have been analyzed via ab initio and semi-empirical molecular dynamics. Given the presence of mobile protons on the side chain, such ionic liquids may represent a viable prototype of highly conductive ionic mediums. The results of our simulations are not entirely satisfactory in this respect. Our results indicate that conduction in these liquids may be limited due to a quick quenching of the proton-transfer processes. In particular, we have found that, while proton migration does occur on very short timescales, the amino groups act as proton scavengers preventing an efficient proton migration. Despite their limits as conductive mediums, we show that these ionic liquids possess an unconventional microscopic structure, where the anionic component is made by amino acid anions that the aforementioned proton transfer has transformed into zwitterionic isomers. This unusual chemical structure is relevant because of the recent use of amino acid-based ionic liquids, such as CO
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Registered trials
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