Role of Counterions in the Structural Stabilisation of Redox-Active Metal-Organic Frameworks.

ABSTRACT: The crystal structures of metal-organic frameworks (MOFs) are typically determined by the strong chemical bonds formed between the organic and inorganic building units. However, the latest generation of redox-active frameworks often rely on counterions in the pores to access specific charge states of the components. Here, we model the crystal structures of three layered MOFs based on the redox-active ligand 2,5-dihydroxybenzoquinone (dhbq): Ti₂ (Cl₂ dhbq)₃ , V₂ (Cl₂ dhbq)₃ and Fe₂ (Cl₂ dhbq)₃ with implicit and explicit counterions. Our full-potential first-principles calculations indicate that while the reported hexagonal structure is readily obtained for Ti and V, the Fe framework is stabili

SUBMITTER: Golomb MJ 

PROVIDER: S-EPMC10946919 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature