The selectivity of molecular recognition by abiotic hosts depends on the number and nature of the binding modes of the guest. To study the subtleties of such interactions between a host for anions and negatively charged guests the structure of the molecular host was varied in two ways. On the one hand, a preparative route was found to restrict the central guanidinium anchor group by flanking barbituric acid substructures. On the other hand, the appendage of the guanidinium scaffold with four secondary carboxamido functions and a calixpyrrole led to the synthesis of a molecular cage. This cage structure was studied by molecular dynamics for its binding to halides and pseudohalides. Furthermore the mechanism of the complex formation was studied in detail. A high affinity was found particularly with respect to chloride and bromide.
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The selectivity of molecular recognition by abiotic hosts depends on the number and nature of the binding modes of the guest. To study the subtleties of such interactions between a host for anions and negatively charged guests the structure of the molecular host was varied in two ways. On the one hand, a preparative route was found to restrict the central guanidinium anchor group by flanking barbituric acid substructures. On the other hand, the appendage of the guanidinium scaffold with four sec...
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