State of the lithium ions in the sulfostyrene cation exchanger according to ab initio quantum chemical calculations
https://doi.org/10.29235/1561-8323-2020-64-4-421-425
Abstract
The structural parameters of the molecular model of a swollen sulfostyrene ion exchanger in lithium form were calculated. The calculations were performed using the non-empirical method (HF/basis using the Mini Huzinaga basis) and the Firefly software for the (RSO3Li)2- (H2O)20 cluster. The distances between the Li+ ions and the oxygen atoms in the cluster, which belong to the water molecules and sulfonic groups, were found and sorted in ascending order. The obtained data allowed one to establish that in the first molecular layer, strictly four oxygen atoms of water molecules are present around the Li+ ion, and the ion itself does not form a direct bond with the sulfonic group. A sharp jump in the Li+-O distances takes place between the first and second molecular layers around the cation.
About the Authors
V. S. Soldatov
Institute of Physical Organic Chemistry of the National Academy of Sciences of Belarus
Belarus
Belarus
Soldatov Vladimir S. - Academician, D. Sc. (Chemistry), Professor, Chief researcher. Institute Physical Organic Chemistry of the National Academy of Sciences of Belarus.
13, Surganov Str., 220072, Minsk.
E. G. Kasandrovich
Institute of Physical Organic Chemistry of the National Academy of Sciences of Belarus
Belarus
Belarus
Kasandrovich Evgenii G. -Ph.D. (Chemistry), Associate Professor, Head of the Laboratory. Institute Physical Organic Chemistry of the National Academy of Sciences of Belarus.
13, Surganov Str., 220072, Minsk.
T. V. Bezyazychnaya
Institute of Physical Organic Chemistry of the National Academy of Sciences of Belarus
Belarus
Belarus
Bezyazychnaya Tatiana V. - Ph. D. (Physics and Mathematics), Senior researcher. Institute Physical Organic Chemistry of the National Academy of Sciences of Belarus.
13, Surganov Str., 220072, Minsk.
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