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Combined computational and experimental studies of tripropylammonium 2-sulfobenzoate protic ionic liquid

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Abstract

We present the results of experimental and computational studies of the physicochemical properties and structure of a newly synthesized tripropylammonium 2-sulfobenzoate (TPrA/SBA) protic ionic liquid (PIL). Quantum-chemical methods were used to evaluate the hydrogen-donor properties of the SBA molecule and to model the proton transfer between the acid and base molecules. The results revealed that the ionic liquid was formed through an acid-base interaction between the proton of the –SO3H group in the acid and the nitrogen atom in the amine. Additionally, we conducted a molecular dynamics simulation to determine the hydrogen bond topology in the PIL bulk as well as the average number of hydrogen bonds between the ions. To provide further insights, we compared the structural parameters and properties of the TPrA/SBA ionic liquid with the data on the two other tripropylammonium-based PILs with hydrogen sulfate (SA) and triflate (TfO) anions.

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Acknowledgements

The experimental investigations were carried out using the equipment of the center for joint use of scientific equipment “The Upper Volga Region Centre for Physico-Chemical Research”.

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Authors and Affiliations

  1. G.A. Krestov Institute of Solution Chemistry, Russian Academy of Sciences, 1 Akademicheskaya St., Ivanovo, 153045, Russia

    Irina V. Fedorova, Liudmila E. Shmukler, Yuliya A. Fadeeva, Matvey S. Gruzdev, Michail A. Krestyaninov & Lyubov P. Safonova

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  1. Irina V. Fedorova
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  2. Liudmila E. Shmukler
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  3. Yuliya A. Fadeeva
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  6. Lyubov P. Safonova
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Correspondence to Irina V. Fedorova.

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Fedorova, I.V., Shmukler, L.E., Fadeeva, Y.A. et al. Combined computational and experimental studies of tripropylammonium 2-sulfobenzoate protic ionic liquid. Struct Chem (2024). https://doi.org/10.1007/s11224-024-02338-w

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