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Study of H-bond characteristics in sub- and supercritical methanol

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Abstract

Classical molecular dynamics simulations of various methanol phase lines near the saturation curve and the critical point have been performed to study the changes in H-bonded clusters structure at transition of methanol to supercritical state. Analysis of H-bonds statistics with combined distance-energy H-bond criterion showed that the correlations between topological characteristics of H-bonds and the mole fraction of H-bonded molecules have unique functional representation despite the phase path applied. In the present study, an attempt has been also made to evaluate the degree of hydrogen bonding by combining the DFT computations on classical MD configurations with the natural bond orbital analysis of the waves functions obtained.

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Authors and Affiliations

  1. Department of Inorganic Chemistry, Ivanovo State University of Chemistry and Technology, Pr. F. Engel’sa, 153460, Ivanovo, Russia

    S. Krishtal

  2. Institute of Solution Chemistry of the RAS, Akademicheskaya st.1, 153045, Ivanovo, Russia

    M. Kiselev & A. Kolker

  3. Laboratoire de Spectoschimie Infrarouge et Raman (UMR CNR A8516), Universite des Sciences et Technologies de Lille, 59655, Villeneuve d’Ascq Cedex, France

    A. Idrissi

Authors
  1. S. Krishtal
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  2. M. Kiselev
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  3. A. Kolker
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  4. A. Idrissi
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Correspondence to S. Krishtal.

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Krishtal, S., Kiselev, M., Kolker, A. et al. Study of H-bond characteristics in sub- and supercritical methanol. Theor Chem Acc 117, 297–304 (2007). https://doi.org/10.1007/s00214-006-0140-2

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  • DOI: https://doi.org/10.1007/s00214-006-0140-2

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