Analysis of electronic structure and quadrupole coupling in dimeric transition and nontransition halides in terms of the density functional theory

O. Kh Poleshchuk, Ya Koput, I. N. Latoshinska, B. Nogai, Yu A. Shanina

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    The electronic structure of dimeric M2X6 (M = Al, Ga, In, I; X = F, Cl, Br, I) and M2X10 (M = Sb, Nb; X = Cl, Br, I) was analyzed using the density functional theory. The calculated parameters of the nuclear quadrupole resonance spectra were compared with the experimental values. Binding of the bridging and terminal halogen atoms was examined using the natural orbitals of the metal-halogen bond. The inversion of the halogen NQR frequencies for the compounds of transition and nontransition elements is explained.

    Original languageEnglish
    Pages (from-to)784-791
    Number of pages8
    JournalRussian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya
    Issue number11
    Publication statusPublished - 2000


    ASJC Scopus subject areas

    • Inorganic Chemistry

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