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The CH 2 –O–C 2 H 4 –O–CH 2  moieties in Lehn’s cryptand [2.2.2] have been substituted by 2,2′-bifurane groups to get the cryptand [bfu.bfu.bfu]. The ion selectivity of this new cryptand was investigated by DFT calculations (RB3LYP/LANL2DZp, RB3LYP/LACVP*, RBP86/LANL2DZp and RBP86/LACVP*) based on model equations and analysis of the [M ⊂ bfu.bfu.bfu]  n +  cryptate structures. The cryptand [bfu.bfu.bfu] is best suited for the alkali cations Na +  and K + , and the alkaline earth cation Sr 2+  followed by Ca 2+ . The cavity of [bfu.bfu.bfu] is thus similar to that in [phen.phen.phen] or [bpy.bpy.bpy]. The selectivity of [bfu.bfu.bfu] is due to the flexibility of the OCCO und CN···NC dihedral angles. The results are independent of the selected DFT methods.

Wirt-Gast-Komplexe von [bfu.bfu.bfu]: Vorhersage von Ionenselektivitäten mittels quantenchemischer Rechnungen XIII