A study of electronic structure of SbCI5.L and SnCl4.L2 complexes by the PM3 method

O. Kh Poleshchuk, J. Koput, J. N. Latosińska, B. Nogaj

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    Abstract

    Electronic structures of SbCl5.L and SnCl4.L2 complexes were studied by the semiempirical PM3 method. The results were compared with the data from 35Cl NQR and 121Sb NQR studies and Mossbauer spectra. A good correlation was obtained between the calculated and experimental values of quadrupole coupling constants. The calculated energies of the donor acceptor bond formation were compared with the degree of electron density transfer. The derived correlation dependences between the above two parameters suggest different properties for cis and trans complexes.

    Original languageEnglish
    Pages (from-to)267-275
    Number of pages9
    JournalJournal of Molecular Structure
    Volume380
    Issue number3
    DOIs
    Publication statusPublished - 15 Jul 1996

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    Keywords

    • Mossbauer spectroscopy
    • Nuclear quadrupole resonance spectroscopy
    • PM3 calculation

    ASJC Scopus subject areas

    • Structural Biology
    • Organic Chemistry
    • Physical and Theoretical Chemistry
    • Spectroscopy
    • Atomic and Molecular Physics, and Optics
    • Computational Theory and Mathematics

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