DFT calculations on the electronic and geometrical structure of 18-crown-6 complexes with Ag+, Hg2+, Ag-0, Hg+, (HgAgNO3)-Ag-0, and HgX2 (X = Cl, Br, and I)

A.A. Bagatur'yants, A.Y. Freidzon, M.V. Alfimov, E.J. Baerends, J.A.K. Howard, L.G. Kuz'mina

    Research output: Contribution to JournalArticleAcademicpeer-review

    Abstract

    Density functional theory is used for molecular simulation of the electronic and geometrical structure of 18-crown-6, its complexes with Ag
    Original languageEnglish
    Pages (from-to)55-69
    JournalJournal of Molecular Structure. THEOCHEM
    Volume588
    DOIs
    Publication statusPublished - 2002

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