Theoretical study of complexation of alkali metal ions in the cavity of arylazacrown ethers
Alexandra Ya. Freidzon
1
,
K G Vladimirova
1
,
A. A. Bagatur'yants
1
,
Marina V. Fomina
1
,
M.V. Alfimov
1
Publication type: Journal Article
Publication date: 2007-05-01
SJR: —
CiteScore: —
Impact factor: —
ISSN: 01661280
Biochemistry
Physical and Theoretical Chemistry
Condensed Matter Physics
Abstract
Abstract Complexes of N -arylaza-15(18)-crown-5(6) ethers with K + and Na + are studied by the density functional method with and without regard for the specific solvation of the cation by water molecules in the macrocycle cavity. The effects of solvation on the stability of different complex conformers are studied through explicitly including up to four water molecules in the complex. Two types of conformations are considered, namely, the axial type characterized by the existence of a metal–nitrogen bond and the equatorial type, in which this bond is not formed. The selectivity of the arylaza-15(18)-crown-5(6) ethers for Na + and K + is estimated using the bonding energy. It is found that both azacrown ethers are selective for sodium, although interaction with water impairs the selectivity.
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18
Total citations:
18
Citations from 2024:
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GOST
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Freidzon A. Y. et al. Theoretical study of complexation of alkali metal ions in the cavity of arylazacrown ethers // Journal of Molecular Structure THEOCHEM. 2007. Vol. 809. No. 1-3. pp. 61-71.
GOST all authors (up to 50)
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Freidzon A. Y., Vladimirova K. G., Bagatur'yants A. A., Fomina M. V., Alfimov M. Theoretical study of complexation of alkali metal ions in the cavity of arylazacrown ethers // Journal of Molecular Structure THEOCHEM. 2007. Vol. 809. No. 1-3. pp. 61-71.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1016/j.theochem.2007.01.033
UR - https://linkinghub.elsevier.com/retrieve/pii/S0166128007000383
TI - Theoretical study of complexation of alkali metal ions in the cavity of arylazacrown ethers
T2 - Journal of Molecular Structure THEOCHEM
AU - Freidzon, Alexandra Ya.
AU - Vladimirova, K G
AU - Bagatur'yants, A. A.
AU - Fomina, Marina V.
AU - Alfimov, M.V.
PY - 2007
DA - 2007/05/01
PB - Elsevier
SP - 61-71
IS - 1-3
VL - 809
SN - 0166-1280
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{2007_Freidzon,
author = {Alexandra Ya. Freidzon and K G Vladimirova and A. A. Bagatur'yants and Marina V. Fomina and M.V. Alfimov},
title = {Theoretical study of complexation of alkali metal ions in the cavity of arylazacrown ethers},
journal = {Journal of Molecular Structure THEOCHEM},
year = {2007},
volume = {809},
publisher = {Elsevier},
month = {may},
url = {https://linkinghub.elsevier.com/retrieve/pii/S0166128007000383},
number = {1-3},
pages = {61--71},
doi = {10.1016/j.theochem.2007.01.033}
}
Cite this
MLA
Copy
Freidzon, Alexandra Ya., et al. “Theoretical study of complexation of alkali metal ions in the cavity of arylazacrown ethers.” Journal of Molecular Structure THEOCHEM, vol. 809, no. 1-3, May. 2007, pp. 61-71. https://linkinghub.elsevier.com/retrieve/pii/S0166128007000383.
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