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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| Veröffentlicht in: | Condensed Matter Physics |
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| Datum: | 2007 |
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| Sprache: | Englisch |
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Інститут фізики конденсованих систем НАН України
2007
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| Zitieren: | 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| _version_ | 1862542239922651136 |
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| author | Maruyama, Y. Matsugami, M. Ikuta, Y. |
| author_facet | Maruyama, Y. Matsugami, M. Ikuta, Y. |
| 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. |
| collection | DSpace DC |
| container_title | Condensed Matter Physics |
| 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.
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.
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| id | nasplib_isofts_kiev_ua-123456789-118698 |
| institution | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| issn | 1607-324X |
| language | English |
| last_indexed | 2025-11-24T18:39:43Z |
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| publisher | Інститут фізики конденсованих систем НАН України |
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| spelling | Maruyama, Y. Matsugami, M. Ikuta, Y. 2017-05-31T03:51:59Z 2017-05-31T03:51:59Z 2007 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 https://nasplib.isofts.kiev.ua/handle/123456789/118698 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. The authors are grateful to the support by the grant from the Next Generation Super Com-
 puting Project, Nanoscience Program, MEXT, Japan, and by the grant from Scientific Research
 on Priority Area of “Water and Biomolecules”. The authors thank to Dr. Yoshida for the fruitful
 discussions and useful information concerning their earlier work. en Інститут фізики конденсованих систем НАН України Condensed Matter Physics Probing cations recognized by a crown ether with the 3D-RISM theory. II. 18-crown-6 ether Дослiдження теорiєю ЗD-RISM катiонiв, впiзнаваних ефiрною короною: II 18–корона–6 ефiр Article published earlier |
| spellingShingle | Probing cations recognized by a crown ether with the 3D-RISM theory. II. 18-crown-6 ether Maruyama, Y. Matsugami, M. Ikuta, Y. |
| title | Probing cations recognized by a crown ether with the 3D-RISM theory. II. 18-crown-6 ether |
| title_alt | Дослiдження теорiєю ЗD-RISM катiонiв, впiзнаваних ефiрною короною: II 18–корона–6 ефiр |
| 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_short | 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 |
| url | https://nasplib.isofts.kiev.ua/handle/123456789/118698 |
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