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 sulfonamidessulfadiazine, sulfamethazine, and sulfachloropyridazineembedded 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.