ArticleThe journal of physical chemistry. B2025
Comparative Study of Isomeric TFSI and FPFSI Anions in Li-Ion Electrolytes Using Quantum Chemistry and Ab Initio Molecular Dynamics.
Article in The journal of physical chemistry. B, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- Theoretical investigation on the mechanism of dihydrogen elimination in lithium battery.Journal of molecular modeling · 2026Article
- Molecular Dynamics Study on Tetraglyme Solutions of Two Lithium Salts with Isomeric Anions: LiTFSI and LiFPFSI.The journal of physical chemistry. B · 2026Article
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4 authors.
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Abstract
Two isomeric anions used in Li-ion conducting electrolytes, TFSI and FPFSI, have been compared through quantum-chemical calculations. The FPFSI anion has more low-energy conformers, and its asymmetry leads to an increased number of possible structures of FPFSI-Li complexes. The preferred geometry of the anion-Li ion pair for both anions is the bidentate coordination of the cation through two oxygen atoms; the binding effect is slightly weaker for the FPFSI anion. Ab initio molecular dynamics simulations for salt solutions in tetraglyme have revealed that the amount of cation-to-solvent coordination increases in the LiFPFSI electrolytes. Analysis of the vibrational spectra of anions and ion pairs and the IR spectra of electrolytes obtained from the simulations have indicated that the S-F stretching vibration of the FPFSI anion above 600 cm
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