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

    Результат исследований: Материалы для журналаСтатья

    Выдержка

    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.

    Язык оригиналаАнглийский
    Номер статьи144
    ЖурналHyperfine Interactions
    Том237
    Номер выпуска1
    DOI
    СостояниеОпубликовано - 1 дек 2016

    Отпечаток

    Density functional theory
    density functional theory
    Binding energy
    Iodine
    Atoms
    Microwave spectroscopy
    Lewis Bases
    Nuclear quadrupole resonance
    iodine
    atoms
    Molecules
    binding energy
    Chlorine
    complex numbers
    Lewis base
    Carrier concentration
    nuclear quadrupole resonance
    Electrostatics
    Enthalpy
    Nitrogen

    ASJC Scopus subject areas

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

    Цитировать

    Poleshchuk, O. K., Fateev, A. V., Yarkova, A. G., Ermakhanov, M. N., & Saidakhmetov, P. A. (2016). Study of chemical bonding in the interhalogen complexes based on density functional theory. Hyperfine Interactions, 237(1), [144]. https://doi.org/10.1007/s10751-016-1357-7

    Study of chemical bonding in the interhalogen complexes based on density functional theory. / Poleshchuk, O. Kh; Fateev, A. V.; Yarkova, A. G.; Ermakhanov, M. N.; Saidakhmetov, P. A.

    В: Hyperfine Interactions, Том 237, № 1, 144, 01.12.2016.

    Результат исследований: Материалы для журналаСтатья

    Poleshchuk, OK, Fateev, AV, Yarkova, AG, Ermakhanov, MN & Saidakhmetov, PA 2016, 'Study of chemical bonding in the interhalogen complexes based on density functional theory', Hyperfine Interactions, том. 237, № 1, 144. https://doi.org/10.1007/s10751-016-1357-7
    Poleshchuk OK, Fateev AV, Yarkova AG, Ermakhanov MN, Saidakhmetov PA. Study of chemical bonding in the interhalogen complexes based on density functional theory. Hyperfine Interactions. 2016 Дек. 1;237(1). 144. https://doi.org/10.1007/s10751-016-1357-7
    Poleshchuk, O. Kh ; Fateev, A. V. ; Yarkova, A. G. ; Ermakhanov, M. N. ; Saidakhmetov, P. A. / Study of chemical bonding in the interhalogen complexes based on density functional theory. В: Hyperfine Interactions. 2016 ; Том 237, № 1.
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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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    AU - Saidakhmetov, P. A.

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    AB - 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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