Condensed Matter Physics, 2007, vol. 10, No. 3(51), p. 315322, English
DOI:10.5488/CMP.10.3.315

Title: Probing cations recognized by a crown ether with the 3D-RISM theory. II. 18-crown-6 ether
Author(s):
  Y.Maruyama ( Depament of Theoretical Studies, Institute forMolecular Science, Okazaki, Aichi, 444-8585, Japan ) ,
  M.Matsugami (Chemistry, General Education, Kumamoto National College ofTechnology, 2659-2, Suya, Koshi, Kumamoto, 861-1102, Japan ) ,
  Y.Ikuta ( Depament of Theoretical Studies, Institute forMolecular Science, Okazaki, Aichi, 444-8585, Japan ) ,

In the previous study, we investigated the cation recognition by12-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-4ether. 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.%

Key words: 3D-RISM theory, molecular recognition, crown ether, cation
PACS: 02.30.Rz, 31.15.Bs, 61.25.Em


[ps,pdf] << Contents of Vol.10, No.3(51)