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 | |
| Publication status | Published - 20 Jun 2006 |
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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 journal › Article
}
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
AN - SCOPUS:33746807246
VL - 325
SP - 429
EP - 436
JO - Chemical Physics
JF - Chemical Physics
SN - 0301-0104
IS - 2-3
ER -