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

    Результат исследования: Материалы для журналаСтатья


    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.

    Язык оригиналаАнглийский
    Страницы (с... по...)30-34
    Количество страниц5
    ЖурналRussian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya
    Номер выпуска1
    Статус публикацииОпубликовано - янв 1996


    ASJC Scopus subject areas

    • Inorganic Chemistry