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Structural and thermodynamic properties and intermolecular interactions in aqueous and acetonitrile solutions of aprotic amides

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Abstract

The structural and thermodynamic properties are calculated for mixtures of aprotic amides with water and acetonitrile. The simulation approach is used to identify the specific and nonspecific components of the total energy of intermolecular interactions, which are used to calculate the corresponding contributions to the enthalpy of mixing. The negative enthalpies of mixing in the aqueous mixtures are found to be caused not by heterocomponent specific interactions, but by nonspecific ones. The difference in the structural and thermodynamic properties of the aqueous and nonaqueous mixtures of aprotic amides is shown to be largely due to the behavior of the hydrogen bond network of water and the packing of the resulting solutions.

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Authors and Affiliations

  1. Ivanovo State University of Chemistry and Technology, Ivanovo, Russia

    A. M. Zaichikov

  2. G. A. Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, Russia

    M. A. Krest’yaninov

Authors
  1. A. M. Zaichikov
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  2. M. A. Krest’yaninov
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Correspondence to A. M. Zaichikov.

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Original Russian Text © 2013 A. M. Zaichikov, M. A. Krest’yaninov.

__________

Translated from Zhurnal Strukturnoi Khimii, Vol. 54, Supplement 2, pp. S341–S349, 2013.

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Zaichikov, A.M., Krest’yaninov, M.A. Structural and thermodynamic properties and intermolecular interactions in aqueous and acetonitrile solutions of aprotic amides. J Struct Chem 54 (Suppl 2), 336–344 (2013). https://doi.org/10.1134/S0022476613080131

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