Unraveling the Molecular Structure of Zeolite–Octyl Methoxycinnamate Hybrid UV Filters: A Combined Spectroscopic and Computational Approach

Adsorption of 5-fluorouracil, an anticancer drug, in faujasite-type zeolites: understanding storage and release with density functional theory calculations

“…From a broader perspective, these results show that “multi-site” interactions, simultaneous interactions with more than one framework proton, can make a considerable contribution to the stabilisation of functional organic molecules in the pores of protonic zeolites. Such scenarios should thus be taken into account in computational studies and in the analysis of experimental data, primarily for species possessing two or more negatively polarised areas that could interact with the framework protons (or, analogously, with cations in cation-exchanged zeolites, as discussed recently for the example of the organic UV filter octyl methoxycinnamate in zeolite NaX 94 ).…”