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Electron delocalization indices as criteria for the identification of strong halogen bonds of iodine

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Abstract

It is found that electron delocalization indices can be efficiently used as a sorting tool for the classification of bonds between iodine atoms in a wide range of various covalent and noncovalent I…I/I–I interactions. The characteristics of bonds in a symmetrical triiodide anion can serve as benchmarks allowing to distinguish the I…I halogen bond from the I–I covalent bond.

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Authors and Affiliations

  1. South Ural State University (National Research University), Chelyabinsk, Russia

    E. B. Bartashevich & S. E. Nasibullina

  2. Mendeleev University of Chemical Technology, Moscow, Russia

    V. G. Tsirelson

Authors
  1. E. B. Bartashevich
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  2. S. E. Nasibullina
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  3. V. G. Tsirelson
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Corresponding author

Correspondence to E. B. Bartashevich.

Additional information

Original Russian Text © 2015 E. B. Bartashevich, S. E. Nasibullina, V. G. Tsirelson.

Translated from Zhurnal Strukturnoi Khimii, Vol. 56, No. 6, pp. 1279–1281, November–December, 2015.

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Bartashevich, E.B., Nasibullina, S.E. & Tsirelson, V.G. Electron delocalization indices as criteria for the identification of strong halogen bonds of iodine. J Struct Chem 56, 1223–1225 (2015). https://doi.org/10.1134/S0022476615060360

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  • DOI: https://doi.org/10.1134/S0022476615060360

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