Ab initio calculations of the coordination-induced electronic effects in donor-acceptor complexes

O. Kh Poleshchuk, G. N. Dolenko, Ya Koput, I. Latoshinska

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    Abstract

    The electronic structures of the MCln·mSH2 (M = Sn, Sb, or Ti; n = 4 or 5; m = 1 or 2) complexes are analyzed on basis of ab initio calculations with the use of the HONDO program package. The calculated orbital populations and energy characteristics are compared with the parameters of the photoelectron, X-ray fluorescence, and NQR spectra. The bonding of ligands in the complexes of transition and main-group elements is analyzed. The charge and orbital characteristics of the isolated acceptor molecules are invoked to explain the differences in the stability of the complexes.

    Original languageEnglish
    Pages (from-to)601-608
    Number of pages8
    JournalRussian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya
    Volume23
    Issue number9
    Publication statusPublished - Sep 1997

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    ASJC Scopus subject areas

    • Inorganic Chemistry

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