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Ab initio study of hydrogen bonding in the H3PO2 dimer and H3PO2–DMF complex

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Abstract

The molecular structures and H-bonding interactions in the phosphinic acid dimer and the complex of phosphinic acid with N,N-dimethylformamide (DMF) were investigated by density functional theory calculations at the B3LYP level of theory. In order to better understand these phenomena, the individual molecules were also studied. The results were compared with previously obtained data for similar H-bonded complexes of phosphoric and phosphorous acids with DMF. Various correlations were found between geometric characteristics and parameters derived from Bader’s theory and natural bond orbital analysis.

Irina V. Fedorova and Lyubov P. Safonova.

Ab initio study of hydrogen bonding in the H3PO2 dimer and H3PO2–DMF complex.

The acids of phosphorus are considered suitable candidates for ionomers due to their efficient proton transport properties. In order to better understand their molecular structures and their H-bond characteristics in real liquids, the most stable configurations of the H3PO2 dimer and the H3PO2–DMF complex were examined using computational methods in quantum chemistry. It was found that the strength of the H-bonding interactions in these systems depends strongly on the environment

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Acknowledgments

This work was partially supported by the Russian Foundation for Basic Research (no. 15-43-03088).

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Authors and Affiliations

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

    Irina V. Fedorova & Lyubov P. Safonova

Authors
  1. Irina V. Fedorova
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  2. Lyubov P. Safonova
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Correspondence to Irina V. Fedorova.

Electronic supplementary material

Table S1 shows the intramolecular distances for phosphoric, phosphorous, and phosphinic acids calculated at different levels of theory, and a comparison of those distances with the corresponding values obtained experimentally. Table S2 lists the frequency assignments for the H3PO2 monomer calculated with different methods, and compares them with the corresponding experimental data.

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Fedorova, I.V., Safonova, L.P. Ab initio study of hydrogen bonding in the H3PO2 dimer and H3PO2–DMF complex. J Mol Model 23, 220 (2017). https://doi.org/10.1007/s00894-017-3393-x

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  • DOI: https://doi.org/10.1007/s00894-017-3393-x

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