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- W2067535865 abstract "[16]Starand appears to be a promising ionophore because of its rigid structure with the spherical cavity into which Li+ can fit perfectly. Using ab initio calculations, we investigated if the starand model has strong affinity as well as high selectivity for Li+, compared to 12-crown-4 of almost the same cavity size. Li+ favors the external binding (binding outside of the cavity) for the [16]starand model. The ion−dipolar moiety interactions are found to be the main factors affecting the preference of external binding in the starand model. When a cation is located at the center of the starand model, the out-of-plane bending angle of a cation from the plane of the ketal moiety is more than 90°, resulting in unfavorable energetics. By the same reasoning, the somewhat flexible 12-crown-4 structure, upon complexation with Li+ and Na+, drastically orients itself into a volcano structure with four oxygen atoms on the top so as to have favorable ion−dipolar moiety orientations with the cation located above the volcano. Therefore, in addition to the host−guest size complementarity, the ion-dipolar moiety orientations should be very important in designing novel ionophores." @default.
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- W2067535865 date "1998-01-27" @default.
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- W2067535865 title "Cation Affinities of [1<sub>6</sub>]Starand Model. Comparison with 12-Crown-4: Crucial Role of Dipolar Moiety Orientations" @default.
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- W2067535865 doi "https://doi.org/10.1021/jp972591u" @default.
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