Bonding in Halide and Interhalide Complexes with Ammonia: Studies by Microwave Spectroscopy and Density Functional Theory

O. Kh Poleshchuk, E. L. Kalinina, A. Legon

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    3 Citations (Scopus)


    Electron density redistribution and quadrupole coupling constants (QCC) in XY⋯NH3 complexes were analyzed. Data on bond lengths and QCC calculated by the BHandHLYP/aug-cc-pVTZ were used to compare the results obtained with experimental data of rotational spectroscopy. Analysis of QCC values and of the results of approximation of the natural bonding orbitals reveals prevailing electrostatic nature of intermolecular interaction.

    Original languageEnglish
    Pages (from-to)60-65
    Number of pages6
    JournalRussian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya
    Issue number1
    Publication statusPublished - Jan 2003


    ASJC Scopus subject areas

    • Inorganic Chemistry

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