Energy analysis of the chemical bond in group IV and V complexes: A density functional theory study

O. Kh Poleshchuk, E. L. Shevchenko, V. Branchadell, M. Lein, G. Frenking

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    Abstract

    We analyzed the chemical bond between antimony, tin, titanium, and niobium chlorides with several Lewis bases using an energy partitioning analysis (EPA) and Weinhold's NBO method. The optimized geometries are in good agreement with the experimental results. The NQR-35Cl frequencies appear to be fairly close to the experimental values. Theoretically obtained nuclear quadrupole coupling constants of antimony and niobium atoms are in good agreement with the experimental values. The bonding energies and experimentally known heats of formation are well reproduced by the employed level of theory. All investigated bonds in the donor-acceptor complexes are highly polar, so that the Townes-Dailey theory cannot be applied. The NBO approach shows that the donor-acceptor interactions of main-group elements such as Sb and Sn can basically be described in terms of sp hybridization, just as these interactions of the transition metal elements Ti and Nb can be described by sd hybridization.

    Original languageEnglish
    Pages (from-to)869-877
    Number of pages9
    JournalInternational Journal of Quantum Chemistry
    Volume101
    Issue number6
    DOIs
    Publication statusPublished - 20 Feb 2005

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    Keywords

    • DFT calculations
    • Donor-acceptor complexes
    • Nuclear quadrupole coupling constants
    • Organic ligands

    ASJC Scopus subject areas

    • Atomic and Molecular Physics, and Optics
    • Condensed Matter Physics
    • Physical and Theoretical Chemistry

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