Study of the electronic structure of the ICl • Py complex

O. Kh Poleshchuk, I. Latoshinska, Ya Koput

    Research output: Contribution to journalArticlepeer-review


    The results of ab initio and semiempirical calculations are used to analyze the frequency changes in the NQR, X-ray fluorescence, and photoelectron spectra of the ICl • Py complex. A comparison of the calculated MO energies with the experimental ionization potentials made it possible to explain the stability of the complex. The results obtained are used to elucidate the origin of the complexation-induced chlorine, iodine, and nitrogen NQR frequency shifts.

    Original languageEnglish
    Pages (from-to)67-71
    Number of pages5
    JournalRussian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya
    Issue number1
    Publication statusPublished - Jan 1998

    ASJC Scopus subject areas

    • Inorganic Chemistry

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