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Hydrogen bonds in complexes of phosphonic and metylphosphonic acids with dimethylformamide

  • Structure of Matter and Quantum Chemistry
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Abstract

The structures of the hydrogen-bonded complexes of phosphonic and metylphosphonic acids with dimethylformamide (DMF) were calculated by the DFT/B3LYP, DFT/M06, and MP2 methods in the 6-31++G(d, p), 6-311++G(d, p), and cc-PVTZ basis sets. The geometrical parameters of hydrogen bonds, intermolecular interaction energies, and frequency shifts of hydroxyl group vibrations of the acid during hydrogen bonding were calculated. An NBO analysis was performed; the stabilization energy E stab and the charge q ct transferred from the orbitals of the lone electron pairs of the oxygen atom of the DMF molecules to the antibonding orbital of the hydroxyl groups of phosphonic and metylphosphonic acids were determined. The obtained values were compared with the corresponding literature data for phosphoric acid complexes.

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Authors and Affiliations

  1. Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, Russia

    E. A. Khatuntseva, M. A. Krest’yaninov, I. V. Fedorova, M. G. Kiselev & L. P. Safonova

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  1. E. A. Khatuntseva
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  2. M. A. Krest’yaninov
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  3. I. V. Fedorova
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  4. M. G. Kiselev
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  5. L. P. Safonova
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Correspondence to E. A. Khatuntseva.

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Original Russian Text © E.A. Khatuntseva, M.A. Krest’yaninov, I.V. Fedorova, M.G. Kiselev, L.P. Safonova, 2015, published in Zhurnal Fizicheskoi Khimii, 2015, Vol. 89, No. 12, pp. 1904–1910.

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Khatuntseva, E.A., Krest’yaninov, M.A., Fedorova, I.V. et al. Hydrogen bonds in complexes of phosphonic and metylphosphonic acids with dimethylformamide. Russ. J. Phys. Chem. 89, 2248–2253 (2015). https://doi.org/10.1134/S003602441512016X

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  • DOI: https://doi.org/10.1134/S003602441512016X

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