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Crystal structures of complexes of ammonium and potassium hexafluorophosphate with dibenzo-18-crown-6. Molecular mechanics studies on the uncomplexed macrocycle

Crown ether complexes formed by the dibenzo-18-crown-6 (DB18C6) macrocycle with ammonium and potassium hexafluorophosphate have been prepared and their crystal structure have been determined by single crystal X-ray analyses. The ammonium compound consists of a 2:1 mixture of NH_4(DB18C6)PF_6 and free DB18C6 ligand. The ammonium cation interacts with six oxygen atoms of the crown ether and with two fluorine atoms of a PF_6 anion. The potassium derivative consists of K(DB18C6)PF_6 units. The potassium atoms of the three independent complexes are linked to the six oxygen atoms of the DB18C6 ligand and to fluorine atoms of two PF_6 anions. Molecular mechanics calculations were performed on the uncomplexes DB18C6 molecule by using the MM2 force field.

crystal structures ; molecular mechanics ; crown ion-pair complexes

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