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Assessing the Structure of Protic Ionic Liquids Based on Triethylammonium and Organic Acid Anions

Bodo, Enrico; Bonomo, Matteo; Mariani, Alessandro

We present a computational analysis of the short-range structure of three protic ionic liquids based on strong organic acids: trifluoracetate, methanesulfonate, and triflate of triethylammonium. Accurate ab initio computations carried out on the gas-phase dimers show that the protonation of triethylamine is spontaneous. We have identified the anion-cation binding motif that is due to the presence of a strong hydrogen bond and to electrostatic interactions. The strength of the hydrogen bond and the magnitude of the binding energy decrease in the order trifluoroacetate ≳ methanesulfonate > triflate. The corresponding simulations of the bulk phases, obtained using a semiempirical evaluation of the interatomic forces, reveal that on short timescales, the state of the three liquids remains highly ionized and that the gas-phase cation-/anion-binding motif is preserved while no other peculiar structural features seem to emerge.

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Verlagsausgabe §
DOI: 10.5445/IR/1000131141
Veröffentlicht am 08.04.2021
Cover der Publikation
Zugehörige Institution(en) am KIT Helmholtz-Institut Ulm (HIU)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2021
Sprache Englisch
Identifikator ISSN: 1520-5207, 1089-5647, 1520-6106
KITopen-ID: 1000131141
Erschienen in The journal of physical chemistry. B
Verlag American Chemical Society (ACS)
Band 125
Heft 10
Seiten 2781-2792
Nachgewiesen in Scopus
Web of Science
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