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Hydrogen bonding analysis of phosphoric acid–N,N-dimethylformamide mixtures

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Abstract

An analysis of H-bonding in phosphoric acid (H3PO4)–N,N-dimethylformamide (DMF) mixtures was performed across the full range of mixture compositions using the results from molecular dynamics simulations. The distribution of molecules according to the number of H-bonds they formed with OH groups or О(=Р) atoms of acid molecules and О(=С) atoms of DMF molecules was calculated. The dependence of the average number of H-bonds per acid molecule on the concentration when the acid molecule acted as a proton acceptor was discerned, as were the corresponding dependences when the acid molecule acted as a proton donor towards H3PO4 and/or DMF. The dependence of the average number of H-bonds per DMF molecule (which always acted as a proton acceptor) on the concentration was also determined.

Molecular dynamics simulations of the phosphoric acid–N,N-dimethylformamide mixtures

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Acknowledgments

This work was financially supported by the Russian Foundation for Basic Research (Projects No. 12-03-97534, No. 14-03-00481).

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Authors and Affiliations

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

    Irina V. Fedorova, Liubov P. Safonova & Michael G. Kiselev

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  1. Irina V. Fedorova
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  2. Liubov P. Safonova
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  3. Michael G. Kiselev
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Correspondence to Irina V. Fedorova.

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Fedorova, I.V., Safonova, L.P. & Kiselev, M.G. Hydrogen bonding analysis of phosphoric acid–N,N-dimethylformamide mixtures. J Mol Model 20, 2349 (2014). https://doi.org/10.1007/s00894-014-2349-7

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