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Quantum chemical calculation of cation interaction with water molecules and ethylene glycol

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Abstract

A computer modeling is carried out for the structure and IR spectra of ethylene glycol-9 water molecules and ethylene glycol-9 water molecules-M+ systems, where M+ = Na+, K+. The presence of cations changes the structure of the glycol hydrate shell, which leads to a decrease in the activation energy of glycol self-diffusion in the solution with the addition of salts in comparison with its value in the water-glycol solution.

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Authors and Affiliations

  1. Voronezh State University, Voronezh

    A. G. Rozhkova, E. V. Butyrskaya, M. V. Rozhkova & V. A. Shaposhnik

Authors
  1. A. G. Rozhkova
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  2. E. V. Butyrskaya
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  3. M. V. Rozhkova
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  4. V. A. Shaposhnik
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Original Russian Text Copyright © 2007 by A. G. Rozhkova, E. V. Butyrskaya, M. V. Rozhkova, and V. A. Shaposhnik

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Translated from Zhurnal Strukturnoi Khimii, Vol. 48, No.1, pp.163–166, January–February, 2007.

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Rozhkova, A.G., Butyrskaya, E.V., Rozhkova, M.V. et al. Quantum chemical calculation of cation interaction with water molecules and ethylene glycol. J Struct Chem 48, 166–169 (2007). https://doi.org/10.1007/s10947-007-0025-9

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  • DOI: https://doi.org/10.1007/s10947-007-0025-9

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