10.1021/la9049132.s004 Ilaria Braschi Ilaria Braschi Giorgio Gatti Giorgio Gatti Geo Paul Geo Paul Carlo E. Gessa Carlo E. Gessa Maurizio Cossi Maurizio Cossi Leonardo Marchese Leonardo Marchese Sulfonamide Antibiotics Embedded in High Silica Zeolite Y: A Combined Experimental and Theoretical Study of Host−Guest and Guest−Guest Interactions American Chemical Society 2010 silica zeolite Y High Silica Zeolite Y sulfamethazine 29 Si FTIR spectroscopy sulfachloropyridazine Sulfonamide Antibiotics 13 C zeolite framework van der Waals type interactions Theoretical Study Single molecules zeolite cage host dimeric forms ab initio vicinity sulfa drugs 2010-06-15 00:00:00 Dataset https://acs.figshare.com/articles/dataset/Sulfonamide_Antibiotics_Embedded_in_High_Silica_Zeolite_Y_A_Combined_Experimental_and_Theoretical_Study_of_Host_Guest_and_Guest_Guest_Interactions/2761555 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 (<sup>1</sup>H, <sup>13</sup>C, <sup>29</sup>Si) SS-NMR measurements. Host−guest and guest−guest interactions were also elucidated by <i>in situ</i> FTIR spectroscopy and confirmed by <i>ab initio</i> 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.