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Study of chemical bonding in the interhalogen complexes based on density functional theory

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Abstract

The density functional theory analysis was used for a number XYL complexes (XY is a dihalogen molecule and L is a Lewis base), formed between molecules I2, ICl, IBr and pyridine. The calculated geometrical parameters, IR spectra and nuclear quadrupole interaction constants of iodine are consistent with the data of microwave spectroscopy and nuclear quadrupole resonance. The good correlation between the experimental and calculated binding energies of the inner electrons of iodine, chlorine and nitrogen atoms were found with the calculation using both Gaussian and Slater functions. The comparison of experimental and calculated changes in the electron density on the atoms upon complex formation suggested the choice of scheme for calculating the effective charge on the atoms, which allow us to interpret the experimental spectra. It is shown that the use of both calculated schemes allows us to predict the enthalpy of complex formation in close agreement with the experimental values. The energy analysis shows that in the complexes the electrostatic binding energy dominates that of covalent binding.

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Authors and Affiliations

  1. National Research Tomsk Polytechnic University, Tomsk, Russia

    O. Kh. Poleshchuk

  2. Tomsk State Pedagogical University, Tomsk, Russia

    A. V. Fateev & A. G. Yarkova

  3. M. Auezov South Kazakhstan State University, Shymkent, Kazakhstan

    M. N. Ermakhanov & P. A. Saidakhmetov

Authors
  1. O. Kh. Poleshchuk
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  2. A. V. Fateev
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  3. A. G. Yarkova
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  4. M. N. Ermakhanov
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  5. P. A. Saidakhmetov
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Correspondence to O. Kh. Poleshchuk.

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This article is part of the Topical Collection on Proceedings of the International Conference on Hyperfine Interactions and their Applications (HYPERFINE 2016), Leuven, Belgium, 3–8 July 2016

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Poleshchuk, O.K., Fateev, A.V., Yarkova, A.G. et al. Study of chemical bonding in the interhalogen complexes based on density functional theory. Hyperfine Interact 237, 144 (2016). https://doi.org/10.1007/s10751-016-1357-7

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  • DOI: https://doi.org/10.1007/s10751-016-1357-7

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