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
Тип публикации: Journal Article
Дата публикации: 2007-05-01
SJR: —
CiteScore: —
Impact factor: —
ISSN: 01661280
Biochemistry
Physical and Theoretical Chemistry
Condensed Matter Physics
Краткое описание
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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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.
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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.
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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 -
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@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}
}
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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.