Nanoconfinement of polyoxometalates in cyclodextrin: computational inspections of the binding affinity and experimental demonstrations of reactivity modulation.

ABSTRACT: Chaotropic polyoxometalates (POMs) form robust host-guest complexes with γ-cyclodextrin (γ-CD), offering promising applications in catalysis, electrochemical energy storage, and nanotechnology. In this article, we provide the first computational insights on the supramolecular binding mechanisms using density-functional theory and classical molecular dynamics simulations. Focusing on the encapsulation of archetypal Keggin-type POMs (PW₁₂O₄₀ ^3-, SiW₁₂O₄₀ ^4- and BW₁₂O₄₀ ^5-), our findings reveal that the lowest-charged POM, namely PW₁₂O₄₀ ^3- spontaneously confines within the wider rim of γ-CD, but BW₁₂O₄₀ ^5- does not exhibit this b

SUBMITTER: Segado-Centellas M 

PROVIDER: S-EPMC11391412 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature