X-ray investigation of electron density redistribution on complexation

G. N. Dolenko, A. L. Litvin, V. P. Elin, O. Kh Poleshchuk

    Research output: Contribution to journalArticle

    14 Citations (Scopus)

    Abstract

    The shirts of the kα lines for P, S and Cl atoms were studied as functions of the effective charges on these atoms obtained using CNDO/S, CNDO/2, INDO, MINDO/3 and MNDO methods for model compounds. The best correlation for all three elements was obtained by the INDO method in a minimal basis set. The problem of electron density redistribution on complexation was investigated from the "viewpoint" of a ligand, taking AlBr3L complexes (L=PCl3,P(C6H5)3,SPCl3, OPCl3) as examples. Significant transfer of electron density from a ligand to the acceptor does not occur on complexation with AlBr3, but there is a significant increase in the PCl bond ionicity. The PS bond ionicity does not change on complexation.

    Original languageEnglish
    Pages (from-to)11-27
    Number of pages17
    JournalJournal of Molecular Structure: THEOCHEM
    Volume251
    Issue numberC
    DOIs
    Publication statusPublished - 6 Dec 1991

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Computational Theory and Mathematics
    • Atomic and Molecular Physics, and Optics

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