Model consideration of the influence of the electronic structure of chlorine atoms in group IV element chloride complexes on the 35Cl NQR frequencies and asymmetry parameters

O. Kh Poleshchuk, I. Latoshinska

    Research output: Contribution to journalArticle

    Abstract

    The 35Cl NQR frequency changes in the MCl4L and MCl4L2 (M = Si, Ge, Sn, and Ti) complexes are analyzed. The atomic orbital populations are calculated for Si, Ge, and Sn at the PM3 level and for Ti at the MNDO level. The results obtained allow one to explain the complexation-induced changes in the 35Cl NQR frequencies and asymmetry parameters. A decrease in the 35Cl NQR frequency of the non-transition-element complexes is mainly due to the increase in population of the chlorine atomic pz orbitals. With the titanium complexes, an increase in the 35Cl NQR frequencies is explained by the weakening of the pπ-dπ electron-density transfer.

    Original languageEnglish
    Pages (from-to)30-34
    Number of pages5
    JournalRussian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya
    Volume22
    Issue number1
    Publication statusPublished - Jan 1996

    Fingerprint

    Chlorine
    Titanium
    Complexation
    Electronic structure
    Carrier concentration
    Chlorides
    Atoms

    ASJC Scopus subject areas

    • Inorganic Chemistry

    Cite this

    @article{88879da8a11c4816a1421614f3ee621d,
    title = "Model consideration of the influence of the electronic structure of chlorine atoms in group IV element chloride complexes on the 35Cl NQR frequencies and asymmetry parameters",
    abstract = "The 35Cl NQR frequency changes in the MCl4L and MCl4L2 (M = Si, Ge, Sn, and Ti) complexes are analyzed. The atomic orbital populations are calculated for Si, Ge, and Sn at the PM3 level and for Ti at the MNDO level. The results obtained allow one to explain the complexation-induced changes in the 35Cl NQR frequencies and asymmetry parameters. A decrease in the 35Cl NQR frequency of the non-transition-element complexes is mainly due to the increase in population of the chlorine atomic pz orbitals. With the titanium complexes, an increase in the 35Cl NQR frequencies is explained by the weakening of the pπ-dπ electron-density transfer.",
    author = "Poleshchuk, {O. Kh} and I. Latoshinska",
    year = "1996",
    month = "1",
    language = "English",
    volume = "22",
    pages = "30--34",
    journal = "Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya",
    issn = "1070-3284",
    publisher = "Maik Nauka-Interperiodica Publishing",
    number = "1",

    }

    TY - JOUR

    T1 - Model consideration of the influence of the electronic structure of chlorine atoms in group IV element chloride complexes on the 35Cl NQR frequencies and asymmetry parameters

    AU - Poleshchuk, O. Kh

    AU - Latoshinska, I.

    PY - 1996/1

    Y1 - 1996/1

    N2 - The 35Cl NQR frequency changes in the MCl4L and MCl4L2 (M = Si, Ge, Sn, and Ti) complexes are analyzed. The atomic orbital populations are calculated for Si, Ge, and Sn at the PM3 level and for Ti at the MNDO level. The results obtained allow one to explain the complexation-induced changes in the 35Cl NQR frequencies and asymmetry parameters. A decrease in the 35Cl NQR frequency of the non-transition-element complexes is mainly due to the increase in population of the chlorine atomic pz orbitals. With the titanium complexes, an increase in the 35Cl NQR frequencies is explained by the weakening of the pπ-dπ electron-density transfer.

    AB - The 35Cl NQR frequency changes in the MCl4L and MCl4L2 (M = Si, Ge, Sn, and Ti) complexes are analyzed. The atomic orbital populations are calculated for Si, Ge, and Sn at the PM3 level and for Ti at the MNDO level. The results obtained allow one to explain the complexation-induced changes in the 35Cl NQR frequencies and asymmetry parameters. A decrease in the 35Cl NQR frequency of the non-transition-element complexes is mainly due to the increase in population of the chlorine atomic pz orbitals. With the titanium complexes, an increase in the 35Cl NQR frequencies is explained by the weakening of the pπ-dπ electron-density transfer.

    UR - http://www.scopus.com/inward/record.url?scp=27544499745&partnerID=8YFLogxK

    UR - http://www.scopus.com/inward/citedby.url?scp=27544499745&partnerID=8YFLogxK

    M3 - Article

    VL - 22

    SP - 30

    EP - 34

    JO - Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya

    JF - Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya

    SN - 1070-3284

    IS - 1

    ER -