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

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

    Research output: Contribution to journalArticle

    3 Citations (Scopus)

    Abstract

    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
    Volume29
    Issue number1
    DOIs
    Publication statusPublished - Jan 2003

    Fingerprint

    Microwave spectroscopy
    Bond length
    Ammonia
    Density functional theory
    Carrier concentration
    Electrostatics
    Spectroscopy

    ASJC Scopus subject areas

    • Inorganic Chemistry

    Cite this

    Bonding in Halide and Interhalide Complexes with Ammonia : Studies by Microwave Spectroscopy and Density Functional Theory. / Poleshchuk, O. Kh; Kalinina, E. L.; Legon, A.

    In: Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya, Vol. 29, No. 1, 01.2003, p. 60-65.

    Research output: Contribution to journalArticle

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