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Ab Initio Molecular Dynamics Study of Phospho-Amino Acid-Based Ionic Liquids: Formation of Zwitterionic Anions in the Presence of Acidic Side Chains

[Image: see text] 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 o...

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Detalhes bibliográficos
Publicado no:J Phys Chem B
Main Authors: Adenusi, Henry, Le Donne, Andrea, Porcelli, Francesco, Bodo, Enrico
Formato: Artigo
Idioma:Inglês
Publicado em: American Chemical Society 2020
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7997564/
https://ncbi.nlm.nih.gov/pubmed/32037824
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.9b09703
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