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Bond Order Indices of Iodine: From Molecular Complexes to Crystals

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Abstract

A quantitative model to estimate bond order indices in molecular crystals is proposed for the bound iodine atom I–X/I…X, where X = I, N, S. The model is based on a quantitative relationship between electron delocalization indices and bond orders. The correlations of bond orders with electronic potential and kinetic energy densities at bond critical points are found for molecular complexes and the applicability of parametric equations for molecular crystals is verified. The capacity and limitations of the models are shown.

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Authors and Affiliations

  1. South-Ural State University, Chelyabinsk, Russia

    S. E. Mukhitdinova, E. V. Bartashevich & V. G. Tsirelson

  2. Mendeleev University of Chemical Technology of Russia, Moscow, Russia

    V. G. Tsirelson

Authors
  1. S. E. Mukhitdinova
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  2. E. V. Bartashevich
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  3. V. G. Tsirelson
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Correspondence to S. E. Mukhitdinova.

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Original Russian Text © 2018 S. E. Mukhitdinova, E. V. Bartashevich, V. G. Tsirelson.

Translated from Zhurnal Strukturnoi Khimii, Vol. 59, No. 8, pp. 1966–1974, November-December, 2018.

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Mukhitdinova, S.E., Bartashevich, E.V. & Tsirelson, V.G. Bond Order Indices of Iodine: From Molecular Complexes to Crystals. J Struct Chem 59, 1903–1910 (2018). https://doi.org/10.1134/S002247661808019X

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  • DOI: https://doi.org/10.1134/S002247661808019X

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