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

O. Kh Poleshchuk, A. V. Fateev, A. G. Yarkova, M. N. Ermakhanov, P. A. Saidakhmetov

    Research output: Contribution to journalArticlepeer-review

    1 Citation (Scopus)


    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.

    Original languageEnglish
    Article number144
    JournalHyperfine Interactions
    Issue number1
    Publication statusPublished - 1 Dec 2016


    • Density functional theory
    • Effective atomic charge
    • Photoelectron spectroscopy
    • Quadrupole coupling constant

    ASJC Scopus subject areas

    • Atomic and Molecular Physics, and Optics
    • Nuclear and High Energy Physics
    • Condensed Matter Physics
    • Physical and Theoretical Chemistry

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