Abstract
| - The possible utilization of [n]beltenes as a new family of ionophores, which exhibit a cation-olefinicπ type of interaction in contrast to the cation-aromatic π type of interaction exhibited by[n]collarenes, has been investigated using both ab initio calculations and molecular dynamicsimulations. Like [n]collarenes, n ethene groups are linked by −CH2− linkages in the [n]beltenes.Our calculations indicate that these [n]beltenes exhibit strong binding affinities and high selectivityfor alkali metal cations ([5]beltene to Li+, [6]beltene to Na+, [7]beltene to Na+ and K+, [8]belteneto K+ and Rb+, and [9]beltene to Cs+ and Rb+). Compared to [n]collarenes, [n]beltenes are expectedto have a finer ion selectivity because their cavity sizes can be varied with integral number n,while that of the former can be varied with an even number n. Suitable substituents could beemployed to enhance both the binding and specificity of various sizes of [n]beltenes to differentcations, as well as to increase the solubility.
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