Electronic structure of nitrogen-chlorine bonds in some compounds studied by NQR spectroscopy and DFT calculations

O. Kh Poleshchuk, K. Makiej, M. Ostafin, B. Nogaj

    Research output: Contribution to journalArticle

    6 Citations (Scopus)

    Abstract

    35Cl-NQR frequencies of 1,3,5-lnchloro-1,3,5-triazine-2,4,6-(1H,3H,5H)-trione and l,3-dichloro-5,5-dimethylhydantoin were measured at 77 K. The asymmetry parameters of electric field gradient (EFG) tensors on 35Cl nuclei were also determined with nutation 35Cl-NQR spectroscopy in zero magnetic field. The calculated quadrupole coupling constants and asymmetry parameters for 14N and 35Cl nuclei were compared with the corresponding experimental values for several compounds containing N - Cl bonds. The electronic structure of the N - Cl bond in these compounds is discussed in terms of the terminology of lone pairs, hybrid orbitals and NAO charges.

    Original languageEnglish
    Pages (from-to)329-333
    Number of pages5
    JournalMagnetic Resonance in Chemistry
    Volume39
    Issue number6
    DOIs
    Publication statusPublished - 2001

    Keywords

    • Ab initio calculations
    • Asymmetry parameter
    • DFT calculations
    • Electronic structure
    • Nitrogen-chlorine bonds
    • NMR
    • NQR
    • Nuclear quadrupole resonance

    ASJC Scopus subject areas

    • Chemistry(all)
    • Physical and Theoretical Chemistry
    • Spectroscopy

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