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Structural properties of liquidN-methylformamide

  • Physical Chemistry
  • Published:
Russian Chemical Bulletin Aims and scope

Abstract

Monte Carlo simulation of liquidN-methylformamide was carried out at 298 K. The atom-atom spatial distribution functions, concentrations of closed cycles of H-bonds, radial distribution functions of geometric centers of the cycles, and other characteristics of the system of hydrogen bonds and the network built of the lines connecting neighboring molecules were calculated. The effects of electrostatic and van der Waals interactions as well as molecular conformations on the regularities of mutual arrangement of the molecules were investigated. It was found that open chains of H-bonds dominate over closed cycles. Spatial structure of liquidN0methylformamide is determined by packing of the molecules and steric factors and is close to the structure of a random closely packed system of soft spheres.

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Authors and Affiliations

  1. Ivanovo State University of Chemical Technology, 7 prosp. F. Engel'sa, 153460, Ivanovo, Russian Federation

    Yu. G. Bushuev

  2. Institute of Solution Chemistry, Russian Academy of Sciences, 1 ul. Akademicheskaya, 153045, Ivanovo, Russian Federation

    S. V. Davletbaeva

Authors
  1. Yu. G. Bushuev
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  2. S. V. Davletbaeva
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Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 2, pp. 235–247, February, 2000.

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Bushuev, Y.G., Davletbaeva, S.V. Structural properties of liquidN-methylformamide. Russ Chem Bull 49, 238–250 (2000). https://doi.org/10.1007/BF02494665

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  • DOI: https://doi.org/10.1007/BF02494665

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