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Monte Carlo investigation of the hydration of 1,4-dioxane in the chair and boat conformations

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Abstract

Two calculations of model systems which imitate a small drop of water (100 molecules of water) surrounding a rigid stationary molecule of 1,4-dioxane in the chair and boat conformations have been carried out in accordance with the Metropolis algorithm for a canonical ensemble. The calculations have been performed for a temperature of 300 K. The results of the calculations point out significant differences in the aqueous environment of the nonelectrolyte in the two cases. The hydration of dioxane in the boat conformation is energetically more favorable. The structure of the hydration shells has been discussed in detail.

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Authors
  1. V. N. Pchelkin
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  2. A. I. Toryanik
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Additional information

Donetsk State University. Translated from Zhurnal Strukturnoi Khimii, Vol. 32, No. 2, pp. 88–97, March–April, 1991.

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Pchelkin, V.N., Toryanik, A.I. Monte Carlo investigation of the hydration of 1,4-dioxane in the chair and boat conformations. J Struct Chem 32, 227–235 (1991). https://doi.org/10.1007/BF00777193

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  • DOI: https://doi.org/10.1007/BF00777193

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