Probing cations recognized by a crown ether with the 3D-RISM theory. II. 18-crown-6 ether

In the previous study, we investigated the cation recognition by 12-crown-4 ether with the 3D-RISM theory [Ikuta, Y. et al., Chem. Phys. Lett., 2007, 433, 403], and showed the applicability of the theory to the problem. The results show that a 12-crown-4 ether recognizes Li⁺ and Mg²⁺. 18-crown-6 eth...

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Дата:2007
Автори: Maruyama, Y., Matsugami, M., Ikuta, Y.
Формат: Стаття
Мова:English
Опубліковано: Інститут фізики конденсованих систем НАН України 2007
Назва видання:Condensed Matter Physics
Онлайн доступ:http://dspace.nbuv.gov.ua/handle/123456789/118698
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Цитувати:Probing cations recognized by a crown ether with the 3D-RISM theory. II. 18-crown-6 ether / Y. Maruyama, M. Matsugami, Y. Ikuta // Condensed Matter Physics. — 2007. — Т. 10, № 3(51). — С. 315-322. — Бібліогр.: 28 назв. — англ.

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Digital Library of Periodicals of National Academy of Sciences of Ukraine
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spelling irk-123456789-1186982017-06-01T03:05:30Z Probing cations recognized by a crown ether with the 3D-RISM theory. II. 18-crown-6 ether Maruyama, Y. Matsugami, M. Ikuta, Y. In the previous study, we investigated the cation recognition by 12-crown-4 ether with the 3D-RISM theory [Ikuta, Y. et al., Chem. Phys. Lett., 2007, 433, 403], and showed the applicability of the theory to the problem. The results show that a 12-crown-4 ether recognizes Li⁺ and Mg²⁺. 18-crown-6 ether is widely used in comparison with 12-crown-4 ether. In this study, we calculated three-dimensional distributions of water as well as cations (Li⁺, K⁺, Mg²⁺, Ca²⁺) inside and outside 18-crown-6 ether in aqueous solutions of electrolytes. A 18-crown-6 ether recognizes not only Li⁺ and Mg²⁺ but also K+ and Ca²⁺. K⁺ is dehydrated in the host cavity whereas other cations are hydrated. It is found that a hydration structure, as well as cation size, is important for the molecular recognition by crown ether. В попереднiх дослiдженнях ми вивчали в рамках теорiї ЗD-RISM катiонне впiзнавання 12–корона–4 ефiром [Ikuta, Y. et al., Chem. Phys. Lett., 2007, 433, 403] i показали застосованiсть цiєї теорiї. Результати показують, що 12-корона-4 ефiр впiзнає iони Li⁺ i Mg²⁺. 18-корона-6 ефiр ширше використовується порiвняно з 12-корона-4 ефiром. В данiй роботi розраховано тривимiрнi функцiї розподiлу води вiдносно iонiв Li⁺, K⁺, Mg²⁺, Ca²⁺ в серединi та зовнi 18-корона-6 ефiру у водних розчинах електролiту. Показано, що 18-корона-6 ефiр впiзнає не тiльки iони Li⁺ i Mg²⁺, але також iони K⁺ i Ca²⁺. K⁺ всерединi порожнини дегiдратується, тодi як iншi катiони є гiдратованими. Встановлено, що гiдратацiйна структура та катiоннi розмiри є важливими для молекулярного впiзнавання коронним ефiром. 2007 Article Probing cations recognized by a crown ether with the 3D-RISM theory. II. 18-crown-6 ether / Y. Maruyama, M. Matsugami, Y. Ikuta // Condensed Matter Physics. — 2007. — Т. 10, № 3(51). — С. 315-322. — Бібліогр.: 28 назв. — англ. 1607-324X PACS: 02.30.Rz, 31.15.Bs, 61.25.Em DOI:10.5488/CMP.10.3.315 http://dspace.nbuv.gov.ua/handle/123456789/118698 en Condensed Matter Physics Інститут фізики конденсованих систем НАН України
institution Digital Library of Periodicals of National Academy of Sciences of Ukraine
collection DSpace DC
language English
description In the previous study, we investigated the cation recognition by 12-crown-4 ether with the 3D-RISM theory [Ikuta, Y. et al., Chem. Phys. Lett., 2007, 433, 403], and showed the applicability of the theory to the problem. The results show that a 12-crown-4 ether recognizes Li⁺ and Mg²⁺. 18-crown-6 ether is widely used in comparison with 12-crown-4 ether. In this study, we calculated three-dimensional distributions of water as well as cations (Li⁺, K⁺, Mg²⁺, Ca²⁺) inside and outside 18-crown-6 ether in aqueous solutions of electrolytes. A 18-crown-6 ether recognizes not only Li⁺ and Mg²⁺ but also K+ and Ca²⁺. K⁺ is dehydrated in the host cavity whereas other cations are hydrated. It is found that a hydration structure, as well as cation size, is important for the molecular recognition by crown ether.
format Article
author Maruyama, Y.
Matsugami, M.
Ikuta, Y.
spellingShingle Maruyama, Y.
Matsugami, M.
Ikuta, Y.
Probing cations recognized by a crown ether with the 3D-RISM theory. II. 18-crown-6 ether
Condensed Matter Physics
author_facet Maruyama, Y.
Matsugami, M.
Ikuta, Y.
author_sort Maruyama, Y.
title Probing cations recognized by a crown ether with the 3D-RISM theory. II. 18-crown-6 ether
title_short Probing cations recognized by a crown ether with the 3D-RISM theory. II. 18-crown-6 ether
title_full Probing cations recognized by a crown ether with the 3D-RISM theory. II. 18-crown-6 ether
title_fullStr Probing cations recognized by a crown ether with the 3D-RISM theory. II. 18-crown-6 ether
title_full_unstemmed Probing cations recognized by a crown ether with the 3D-RISM theory. II. 18-crown-6 ether
title_sort probing cations recognized by a crown ether with the 3d-rism theory. ii. 18-crown-6 ether
publisher Інститут фізики конденсованих систем НАН України
publishDate 2007
url http://dspace.nbuv.gov.ua/handle/123456789/118698
citation_txt Probing cations recognized by a crown ether with the 3D-RISM theory. II. 18-crown-6 ether / Y. Maruyama, M. Matsugami, Y. Ikuta // Condensed Matter Physics. — 2007. — Т. 10, № 3(51). — С. 315-322. — Бібліогр.: 28 назв. — англ.
series Condensed Matter Physics
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AT ikutay probingcationsrecognizedbyacrownetherwiththe3drismtheoryii18crown6ether
first_indexed 2023-10-18T20:32:44Z
last_indexed 2023-10-18T20:32:44Z
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