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

    Research output: Contribution to journal › Article

    1 Citation (Scopus)

    Abstract

    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
    Volume26
    Issue number11
    Publication statusPublished - 2000

    Fingerprint

    Nuclear quadrupole resonance
    Halogens
    Electron transitions
    Electronic structure
    Density functional theory
    Atoms
    Transition Elements
    Metals

    ASJC Scopus subject areas

    • Inorganic Chemistry

    Cite this

    Analysis of electronic structure and quadrupole coupling in dimeric transition and nontransition halides in terms of the density functional theory. / Poleshchuk, O. Kh; Koput, Ya; Latoshinska, I. N.; Nogai, B.; Shanina, Yu A.

    In: Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya, Vol. 26, No. 11, 2000, p. 784-791.

    Research output: Contribution to journal › Article

    Poleshchuk, OK, Koput, Y, Latoshinska, IN, Nogai, B & Shanina, YA 2000, 'Analysis of electronic structure and quadrupole coupling in dimeric transition and nontransition halides in terms of the density functional theory', Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya, vol. 26, no. 11, pp. 784-791.
    Poleshchuk OK, Koput Y, Latoshinska IN, Nogai B, Shanina YA. Analysis of electronic structure and quadrupole coupling in dimeric transition and nontransition halides in terms of the density functional theory. Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya. 2000;26(11):784-791.
    Poleshchuk, O. Kh ; Koput, Ya ; Latoshinska, I. N. ; Nogai, B. ; Shanina, Yu A. / Analysis of electronic structure and quadrupole coupling in dimeric transition and nontransition halides in terms of the density functional theory. In: Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya. 2000 ; Vol. 26, No. 11. pp. 784-791.
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    AU - Poleshchuk, O. Kh

    AU - Koput, Ya

    AU - Latoshinska, I. N.

    AU - Nogai, B.

    AU - Shanina, Yu A.

    PY - 2000

    Y1 - 2000

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    AB - 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.

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