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...
Збережено в:
| Дата: | 2007 |
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| Автори: | , , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
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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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| 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. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| Резюме: | 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. |
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