Drug Guest Molecules as Modulators During One-Step Mechanochemical Encapsulation in MIL-100 (Fe) Framework

10 August 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


We propose a facile one-pot mechanochemical strategy for the encapsulation of drug guest molecules (e.g. 5‑fluorouracil, caffeine, and aspirin) in MIL-100 (Fe) as the porous host framework. We reveal the modulating effect of 5-FU and caffeine, giving highly crystalline MIL‑100 (Fe), whereas aspirin led to the formation of an amorphous MOF phase. Inelastic neutron scattering (INS) was used to probe the intermolecular interactions underpinning the drug@MIL‑100 assemblies, where strong guest-host interaction was achieved via this eco-friendly approach.


drug molecules
guest-host interactions
metal-organic frameworks
Inelastic neutron scattering


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