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Composition and Structure of Hydrates Formed in Aqueous Dimethylacetamide Solutions

  • STRUCTURE OF CHEMICAL COMPOUNDS, QUANTUM CHEMISTRY, SPECTROSCOPY
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Abstract

Hydration in aqueous solutions of dimethylacetamide was studied by IR spectroscopy and quantum chemistry; the concentration and structural zones were determined. An analysis of the concentration dependences of IR absorption of these solutions at different frequencies showed that heteroassociates with stoichiometric ratios of components of 2 : 1, 1 : 1, 1 : 2, and 1 : 4 formed in them in sequence. The composition, structure, formation energy, and relative stability of the heteroassociates were determined from the results of DFT calculations for 19 hydrates. The stability of dimethylacetamide hydrates was shown to increase with the relative content of water molecules in them.

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Funding

The IR spectrum measurements and analysis were supported by the Institute of Chemical Physics, Russian Academy of Sciences, and performed under the government contract (topic no. 46.13 0082-2014-0007 “Fundamental laws of heterogeneous and homogeneous catalysis”, AAAA-A18-118020890105-3).

The DFT study of the composition and structure of hydrates formed in aqueous dimethylacetamide solutions was supported by IGIC RAS state assignment.

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Authors and Affiliations

  1. Semenov Institute of Chemical Physics, Russian Academy of Sciences, 117977, Moscow, Russia

    V. D. Maiorov, G. I. Voloshenko & I. S. Kislina

  2. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 119991, Moscow, Russia

    E. G. Tarakanova

Authors
  1. V. D. Maiorov
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  2. G. I. Voloshenko
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  3. I. S. Kislina
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  4. E. G. Tarakanova
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Correspondence to V. D. Maiorov or E. G. Tarakanova.

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Translated by L. Smolina

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Maiorov, V.D., Voloshenko, G.I., Kislina, I.S. et al. Composition and Structure of Hydrates Formed in Aqueous Dimethylacetamide Solutions. Russ. J. Phys. Chem. B 14, 5–14 (2020). https://doi.org/10.1134/S199079312001008X

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  • DOI: https://doi.org/10.1134/S199079312001008X

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