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C-PCM based calculation of energy profiles for proton transfer in phosphorus-containing acid–N,N-dimethylformamide complexes

  • Chemical Kinetics and Catalysis
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Abstract

Proton transfer along the hydrogen bond in complexes of DMF with Н3РО4, Н3РО3, СН3Н2РО3, and their dimers has been investigated by the B3LYP/6-31++G** method in combination with the C-PCM model. When the Оacid···ОDMF distance (R) in the scanning procedure is not fixed, the energy profile in all cases has a single well. When this distance is fixed, there can be a proton transfer in all of the complexes in the gas phase at R > 2.6 Å; if solvation is taken into account, proton transfer can take place at R > 2.4 Å (R > 2.5 Å for DMF complexes with СН3Н2РО3 and its dimer). The height of the energy barrier to proton transfer increases with increasing R. Proton transfer is energetically most favorable in the DMF–phosphoric acid complexes. The structural and energetic characteristics of the hydrogen-bonded complexes calculated on the basis of the solvation model are compared with the same parameters for the complexes in the gas phase.

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Authors and Affiliations

  1. Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, 153045, Russia

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

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

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Original Russian Text © I.V. Fedorova, E.A. Khatuntseva, M.A. Krest’yaninov, L.P. Safonova, 2016, published in Zhurnal Fizicheskoi Khimii, 2016, Vol. 90, No. 2, pp. 190–196.

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Fedorova, I.V., Khatuntseva, E.A., Krest’yaninov, M.A. et al. C-PCM based calculation of energy profiles for proton transfer in phosphorus-containing acid–N,N-dimethylformamide complexes. Russ. J. Phys. Chem. 90, 293–299 (2016). https://doi.org/10.1134/S003602441602014X

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  • DOI: https://doi.org/10.1134/S003602441602014X

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