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 |
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Інститут фізики конденсованих систем НАН України
2007
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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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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 |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine |
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English |
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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 |
work_keys_str_mv |
AT maruyamay probingcationsrecognizedbyacrownetherwiththe3drismtheoryii18crown6ether AT matsugamim probingcationsrecognizedbyacrownetherwiththe3drismtheoryii18crown6ether AT ikutay probingcationsrecognizedbyacrownetherwiththe3drismtheoryii18crown6ether |
first_indexed |
2023-10-18T20:32:44Z |
last_indexed |
2023-10-18T20:32:44Z |
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1796150475550097408 |