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A combined experimental and computational study of the interactions of three sulfonamides--sulfadiazine, sulfamethazine, and sulfachloropyridazine--embedded into the cages of high silica zeolite Y is here proposed. For all host-guest systems, the close vicinity of aromatic rings with zeolite framework was evidenced by multidimensional and multinuclear ((1)H, (13)C, (29)Si) SS-NMR measurements. Host-guest and guest-guest interactions were also elucidated by in situ FTIR spectroscopy and confirmed by ab initio computational modeling. Single molecules of sulfamethazine and sulfachloropyridazine were stabilized inside the zeolite cage by the vicinity of methyl and amino groups, respectively. Sulfadiazine is present in both monomeric and dimeric forms. Multiple weak H-bonds and van der Waals type interactions between organic molecules and zeolite are responsible for the irreversible extraction from water of all the examined sulfa drugs.

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