Sodium and potassium salts of dichloroisocyanuric acid and their hydrates as antimicrobials agents studied by <sup>35</sup>Cl-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.

Original language	English
Pages (from-to)	429-436
Number of pages	8
Journal	Chemical Physics
Volume	325
Issue number	2-3
DOIs	https://doi.org/10.1016/j.chemphys.2006.01.012
Publication status	Published - 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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10.1016/j.chemphys.2006.01.012

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Walczak, A., Brycki, B., Kaczmarek, M., Poleshchuk, O. K., Ostafin, M., & Nogaj, B. (2006). Sodium and potassium salts of dichloroisocyanuric acid and their hydrates as antimicrobials agents studied by ³⁵Cl-NQR spectroscopy and DFT calculations. Chemical Physics, 325(2-3), 429-436. https://doi.org/10.1016/j.chemphys.2006.01.012

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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",

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AU - Walczak, A.

AU - Brycki, B.

AU - Kaczmarek, M.

AU - Poleshchuk, O. Kh

AU - Ostafin, M.

AU - Nogaj, B.

PY - 2006/6/20

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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

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