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Solvation environment of lithium ion in a LiBF4–propylene carbonate system in the presence of 1-ethyl-3-methylimidazolium tetrafluoroborate ionic liquid studied by NMR and quantum chemical modeling

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Abstract

Solutions of lithium and 1-ethyl-3-methylimidazolium tetrafluoroborates ([emim][BF4]) in propylene carbonate (PC) were studied by the high-resolution NMR method on 1H, 7Li, 11B, 13C, and 19F nuclei. The degree of solvation of lithium ions was determined by measuring selfdiffusion coefficients by pulse-field-gradient spin echo NMR method on 1H, 7Li, and 19F nuclei. The hydrodynamic radii of solvated Li+ cations were estimated by the Stokes–Einstein equation. The model structures of the solvation complexes of Li+ ion with propylene carbonate molecules and BF –4 anion and their associates with ionic liquid components were calculated in terms of the density function theory. The calculated values of the chemical shifts were compared with the experimental data. PC molecules were predominantly bound to the Li+ cation, while LiBF4–[emim][BF4]–PC (1: 4: 4) electrolyte had a maximum conductivity of 9.5 mS cm–1 at 24 °С compared to the compositions of a lower content of the solvent.

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Authors and Affiliations

  1. Institute of Problems of Chemical Physics, Russian Academy of Sciences, 1 prosp. Akad. Semenova, 142432, Chernogolovka, Moscow Region, Russian Federation

    G. Z. Tulibaeva, A. V. Chernyak, A. F. Shestakov, V. I. Volkov & O. V. Yarmolenko

  2. Scientific Center of the Russian Academy of Sciences, 9 ul. Lesnaya, 142432, Chernogolovka, Moscow Region, Russian Federation

    A. V. Chernyak & V. I. Volkov

Authors
  1. G. Z. Tulibaeva
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  2. A. V. Chernyak
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  3. A. F. Shestakov
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  4. V. I. Volkov
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  5. O. V. Yarmolenko
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Correspondence to O. V. Yarmolenko.

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Based on the materials of the International Conference “Organometallic and Coordination Chemistry. Achievements and Problems” (VI Razuvaev Readings) (September 18–23, 2015, Nizhny Novgorod, Russia).

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 7, pp. 1727–1733, July, 2016.

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Tulibaeva, G.Z., Chernyak, A.V., Shestakov, A.F. et al. Solvation environment of lithium ion in a LiBF4–propylene carbonate system in the presence of 1-ethyl-3-methylimidazolium tetrafluoroborate ionic liquid studied by NMR and quantum chemical modeling. Russ Chem Bull 65, 1727–1733 (2016). https://doi.org/10.1007/s11172-016-1502-0

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  • DOI: https://doi.org/10.1007/s11172-016-1502-0

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