Analysis of the effect of the electronic structure of the Cl atom in complexes of chlorides of group IV elements on 35Cl NQR frequency and asymmetry parameter

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

    Research output: Contribution to journalArticle

    5 Citations (Scopus)

    Abstract

    Analysis of changes in 35Cl NQR frequency of complexes MCl4.L and MCl4.2L for M = Si, Ge, Sn and Ti was performed. The population of the atomic orbitals was calculated by the quantum chemistry methods PM3 and INDO. The results provided an explanation of the changes in 35Cl NQR frequency and the asymmetry parameter upon complex formation. In the complexes of non- transition elements, a decrease in 35Cl NQR frequency is first of all related to increasing population of p(z) orbitals on Cl atoms. In the complexes of Ti, the increase in 35Cl NQR frequency depends on a decrease in the p(π) to d(π) electron density transfer.

    Original languageEnglish
    Pages (from-to)277-282
    Number of pages6
    JournalJournal of Molecular Structure
    Volume380
    Issue number3
    DOIs
    Publication statusPublished - 15 Jul 1996

    Keywords

    • INDO calculation
    • 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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