Abstract
The energy parameters of the reactions that result from adding protons to phosphoric acid, its dimer, and dimethylformamide; the reactions of the formation of phosphoric acid dimers and dimethylformamide-phosphoric acid complexes; and reactions involving the protonated forms of dimethylformamide and acid are calculated by means of DFT B3LYP using the 6–31++G(d,p) basis set. The structural characteristics of the complexes and transitional states are calculated along with the change in energy upon proton transfer. The effect media have on the energy characteristics of proton transfer is studied. It is found the energy barrier of proton transfer grows upon an increase in the O⋯O distance. It is concluded that the lowest energy barriers of proton transfer are expected for DMFH+⋯DMF and H3PO4⋯H2PO −4 complexes.
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Original Russian Text © M.A. Krestyaninov, M.G. Kiselev, L.P. Safonova, 2015, published in Zhurnal Fizicheskoi Khimii, 2015, Vol. 89, No. 4, pp. 621–628.
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Krestyaninov, M.A., Kiselev, M.G. & Safonova, L.P. Ab initio calculations of proton transfer in dimethylformamide-phosphoric acid complexes of 1 : 1 composition. Russ. J. Phys. Chem. 89, 608–615 (2015). https://doi.org/10.1134/S0036024415040159
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DOI: https://doi.org/10.1134/S0036024415040159