Sodium and potassium salts of dichloroisocyanuric acid and their hydrates as antimicrobials agents studied by 35Cl-NQR spectroscopy and DFT calculations

A. Walczak, B. Brycki, M. Kaczmarek, O. Kh Poleshchuk, M. Ostafin, B. Nogaj

    Research output: Contribution to journalArticle

    Abstract

    The electronic structure of dichloroisocyanuric acid derivatives was analysed by 35Cl-NQR spectroscopy and DFT calculations. Here we concentrate our attention on three different factors: type of metallic substituent (sodium and potassium), temperature of the sample (liquid nitrogen and room) and degree of hydration (an amount of water molecules attached to analysed compounds). In particular, all the variations in 35Cl-NQR frequencies upon hydration of salts containing sodium and potassium ions are explained as a consequence of H-bonds formation and accompanied effects of charge redistribution. Our studies can be useful in searching for the derivatives of dichloroisocyanuric acid revealing higher antimicrobial activity.

    Original languageEnglish
    Pages (from-to)429-436
    Number of pages8
    JournalChemical Physics
    Volume325
    Issue number2-3
    DOIs
    Publication statusPublished - 20 Jun 2006

    Keywords

    • Antimicrobial agents
    • DFT calculations
    • Dichloroisocyanuric acid salts
    • Electronic structure
    • Nuclear quadrupole resonance spectroscopy

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Spectroscopy
    • Atomic and Molecular Physics, and Optics

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