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

    Fingerprint

    Anti-Infective Agents
    Hydrates
    Discrete Fourier transforms
    Hydration
    hydrates
    hydration
    potassium
    Potassium
    Salts
    Sodium
    sodium
    Spectroscopy
    salts
    Derivatives
    acids
    Liquid nitrogen
    liquid nitrogen
    spectroscopy
    rooms
    Electronic structure

    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

    Cite this

    Sodium and potassium salts of dichloroisocyanuric acid and their hydrates as antimicrobials agents studied by 35Cl-NQR spectroscopy and DFT calculations. / Walczak, A.; Brycki, B.; Kaczmarek, M.; Poleshchuk, O. Kh; Ostafin, M.; Nogaj, B.

    In: Chemical Physics, Vol. 325, No. 2-3, 20.06.2006, p. 429-436.

    Research output: Contribution to journalArticle

    Walczak, A. ; Brycki, B. ; Kaczmarek, M. ; Poleshchuk, O. Kh ; Ostafin, M. ; Nogaj, B. / Sodium and potassium salts of dichloroisocyanuric acid and their hydrates as antimicrobials agents studied by 35Cl-NQR spectroscopy and DFT calculations. In: Chemical Physics. 2006 ; Vol. 325, No. 2-3. pp. 429-436.
    @article{34256857bc4b40d48a10bf0d948e9c46,
    title = "Sodium and potassium salts of dichloroisocyanuric acid and their hydrates as antimicrobials agents studied by 35Cl-NQR spectroscopy and DFT calculations",
    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.",
    keywords = "Antimicrobial agents, DFT calculations, Dichloroisocyanuric acid salts, Electronic structure, Nuclear quadrupole resonance spectroscopy",
    author = "A. Walczak and B. Brycki and M. Kaczmarek and Poleshchuk, {O. Kh} and M. Ostafin and B. Nogaj",
    year = "2006",
    month = "6",
    day = "20",
    doi = "10.1016/j.chemphys.2006.01.012",
    language = "English",
    volume = "325",
    pages = "429--436",
    journal = "Chemical Physics",
    issn = "0301-0104",
    publisher = "Elsevier",
    number = "2-3",

    }

    TY - JOUR

    T1 - Sodium and potassium salts of dichloroisocyanuric acid and their hydrates as antimicrobials agents studied by 35Cl-NQR spectroscopy and DFT calculations

    AU - Walczak, A.

    AU - Brycki, B.

    AU - Kaczmarek, M.

    AU - Poleshchuk, O. Kh

    AU - Ostafin, M.

    AU - Nogaj, B.

    PY - 2006/6/20

    Y1 - 2006/6/20

    N2 - 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.

    AB - 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.

    KW - Antimicrobial agents

    KW - DFT calculations

    KW - Dichloroisocyanuric acid salts

    KW - Electronic structure

    KW - Nuclear quadrupole resonance spectroscopy

    UR - http://www.scopus.com/inward/record.url?scp=33746807246&partnerID=8YFLogxK

    UR - http://www.scopus.com/inward/citedby.url?scp=33746807246&partnerID=8YFLogxK

    U2 - 10.1016/j.chemphys.2006.01.012

    DO - 10.1016/j.chemphys.2006.01.012

    M3 - Article

    VL - 325

    SP - 429

    EP - 436

    JO - Chemical Physics

    JF - Chemical Physics

    SN - 0301-0104

    IS - 2-3

    ER -