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Evaluation of Electrochemical Stability of Substituted Sulfolanes Based on Bond Orders

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Abstract

To assess the effect of substituents on the bond strength in the substituted sulfolanes and their electrochemical stability, a quantum-chemical study of 35 structures has been performed. The studied substances are sulfolane, 4 mono- and 10 difluoro-substituted structures, methyl, ethyl, propyl, vinyl, and allyl-substituted structures. The bond orders for these structures were calculated by three methods, namely Weiberg’s method, Meyer’s method, and a method for determining bond orders for “fuzzy” atoms.

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ACKNOWLEDGMENTS

Andrei Sergeevich Yas’ko is gratefully acknowledged for his help with calculations.

Funding

This work was performed as part of a State Task for Ufa Institute of Chemistry of the Russian Academy of Sciences (project no. АААА-А17-117011910031-7, V.S. Kolosnitsyn). It was financially supported by the Russian Science Foundation (project no. 17-73-20115, E.M. Khamitov, E.V. Kuz’mina, E.V. Karaseva).

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Authors and Affiliations

  1. Ufa Institute of Chemistry, Ufa Federal Research Centre of the Russian Academy of Sciences, 450054, Ufa, Russia

    E. M. Khamitov, E. V. Kuz’mina, E. V. Karaseva & V. S. Kolosnitsyn

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  1. E. M. Khamitov
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  2. E. V. Kuz’mina
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  3. E. V. Karaseva
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  4. V. S. Kolosnitsyn
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Correspondence to E. M. Khamitov.

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Translated by D. Kharitonov

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Khamitov, E.M., Kuz’mina, E.V., Karaseva, E.V. et al. Evaluation of Electrochemical Stability of Substituted Sulfolanes Based on Bond Orders. Russ. J. Phys. Chem. 95, 730–735 (2021). https://doi.org/10.1134/S0036024421040129

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  • DOI: https://doi.org/10.1134/S0036024421040129

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