Application of density functional theory to the analysis of electronic structure and quadrupole interaction in dimers of transition and non-transition elements

O. Kh Poleshchuk, E. L. Kalinina, J. N. Latosińska, J. Koput

    Research output: Contribution to journalArticle

    6 Citations (Scopus)

    Abstract

    Analysis of the electronic structure of the dimeric compounds, M2X6 (M = Al, Ga, In, I; X = F, Cl, Br, I) and M2X10 (M = Sb, Nb; X = Cl, Br, I), is carried out on the basis of the density functional theory. The experimental values of the nuclear quadrupole resonance (NQR) parameters such as the quadrupole coupling constant and asymmetry parameter are compared with their calculated values. The binding of the bridge and terminal halogen atoms is analysed in the approach of the natural bond orbital, which permitted conclusions on the nature of the metal-halogen bond. The inversion of the NQR halogen frequencies in the dimers of non-transition and transition elements is explained.

    Original languageEnglish
    Pages (from-to)233-243
    Number of pages11
    JournalJournal of Molecular Structure: THEOCHEM
    Volume574
    Issue number1-3
    DOIs
    Publication statusPublished - 16 Nov 2001

    Fingerprint

    Halogens
    Electron transitions
    Nuclear quadrupole resonance
    Dimers
    halogens
    Electronic structure
    Density functional theory
    nuclear quadrupole resonance
    quadrupoles
    transition metals
    dimers
    density functional theory
    electronic structure
    Transition Elements
    interactions
    Metals
    asymmetry
    inversions
    orbitals
    Atoms

    Keywords

    • Ab initio
    • Dimers
    • QCC

    ASJC Scopus subject areas

    • Biochemistry
    • Condensed Matter Physics
    • Physical and Theoretical Chemistry

    Cite this

    Application of density functional theory to the analysis of electronic structure and quadrupole interaction in dimers of transition and non-transition elements. / Poleshchuk, O. Kh; Kalinina, E. L.; Latosińska, J. N.; Koput, J.

    In: Journal of Molecular Structure: THEOCHEM, Vol. 574, No. 1-3, 16.11.2001, p. 233-243.

    Research output: Contribution to journalArticle

    @article{6184490d542645d99f665524a52659e7,
    title = "Application of density functional theory to the analysis of electronic structure and quadrupole interaction in dimers of transition and non-transition elements",
    abstract = "Analysis of the electronic structure of the dimeric compounds, M2X6 (M = Al, Ga, In, I; X = F, Cl, Br, I) and M2X10 (M = Sb, Nb; X = Cl, Br, I), is carried out on the basis of the density functional theory. The experimental values of the nuclear quadrupole resonance (NQR) parameters such as the quadrupole coupling constant and asymmetry parameter are compared with their calculated values. The binding of the bridge and terminal halogen atoms is analysed in the approach of the natural bond orbital, which permitted conclusions on the nature of the metal-halogen bond. The inversion of the NQR halogen frequencies in the dimers of non-transition and transition elements is explained.",
    keywords = "Ab initio, Dimers, QCC",
    author = "Poleshchuk, {O. Kh} and Kalinina, {E. L.} and Latosińska, {J. N.} and J. Koput",
    year = "2001",
    month = "11",
    day = "16",
    doi = "10.1016/S0166-1280(01)00636-4",
    language = "English",
    volume = "574",
    pages = "233--243",
    journal = "Journal of Molecular Structure: THEOCHEM",
    issn = "0166-1280",
    publisher = "Elsevier",
    number = "1-3",

    }

    TY - JOUR

    T1 - Application of density functional theory to the analysis of electronic structure and quadrupole interaction in dimers of transition and non-transition elements

    AU - Poleshchuk, O. Kh

    AU - Kalinina, E. L.

    AU - Latosińska, J. N.

    AU - Koput, J.

    PY - 2001/11/16

    Y1 - 2001/11/16

    N2 - Analysis of the electronic structure of the dimeric compounds, M2X6 (M = Al, Ga, In, I; X = F, Cl, Br, I) and M2X10 (M = Sb, Nb; X = Cl, Br, I), is carried out on the basis of the density functional theory. The experimental values of the nuclear quadrupole resonance (NQR) parameters such as the quadrupole coupling constant and asymmetry parameter are compared with their calculated values. The binding of the bridge and terminal halogen atoms is analysed in the approach of the natural bond orbital, which permitted conclusions on the nature of the metal-halogen bond. The inversion of the NQR halogen frequencies in the dimers of non-transition and transition elements is explained.

    AB - Analysis of the electronic structure of the dimeric compounds, M2X6 (M = Al, Ga, In, I; X = F, Cl, Br, I) and M2X10 (M = Sb, Nb; X = Cl, Br, I), is carried out on the basis of the density functional theory. The experimental values of the nuclear quadrupole resonance (NQR) parameters such as the quadrupole coupling constant and asymmetry parameter are compared with their calculated values. The binding of the bridge and terminal halogen atoms is analysed in the approach of the natural bond orbital, which permitted conclusions on the nature of the metal-halogen bond. The inversion of the NQR halogen frequencies in the dimers of non-transition and transition elements is explained.

    KW - Ab initio

    KW - Dimers

    KW - QCC

    UR - http://www.scopus.com/inward/record.url?scp=0035900227&partnerID=8YFLogxK

    UR - http://www.scopus.com/inward/citedby.url?scp=0035900227&partnerID=8YFLogxK

    U2 - 10.1016/S0166-1280(01)00636-4

    DO - 10.1016/S0166-1280(01)00636-4

    M3 - Article

    AN - SCOPUS:0035900227

    VL - 574

    SP - 233

    EP - 243

    JO - Journal of Molecular Structure: THEOCHEM

    JF - Journal of Molecular Structure: THEOCHEM

    SN - 0166-1280

    IS - 1-3

    ER -