Donor-Acceptor Bond in Nontransition and Transition Element Complexes: Studies with Natural Bonding Orbital Approach

O. Kh Poleshchuk, E. L. Kalinina, Yu A. Shanina, G. Frenking

    Research output: Contribution to journalArticlepeer-review

    5 Citations (Scopus)

    Abstract

    Electronic structures of tin, antimony, titanium, and niobium chloride complexes were analyzed using density functional theory. Parameters of nuclear quadrupole resonance spectra calculated using pseudopotential and all-electron basis states were compared with the experimental values. It was shown that the use of the central atom pseudopotential leads to a significant deviation of the atomic quadrupole coupling constants from their experimental values. The bonding in complexes was analyzed by making use of the natural orbitals of metal-chlorine and metal-ligand bonds. Donor-aceptor interactions in complexes of main group elements are described within the framework of sp-hybridization, while those in the transition element complexes, within the sd-hybridization framework.

    Original languageEnglish
    Pages (from-to)53-59
    Number of pages7
    JournalRussian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya
    Volume29
    Issue number1
    DOIs
    Publication statusPublished - Jan 2003

    ASJC Scopus subject areas

    • Inorganic Chemistry

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