ArticleChemphyschem : a European journal of chemical physics and physical chemistry2022
Strength and Nature of Host-Guest Interactions in Metal-Organic Frameworks from a Quantum-Chemical Perspective.
Article in Chemphyschem : a European journal of chemical physics and physical chemistry, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Fragment to framework: automatic fragmentation of covalent organic frameworks into building blocks for band gap analysis.Materials chemistry frontiers · 2026Article
- Supramolecular Chemistry in Metal-Organic Framework Materials.Advanced materials (Deerfield Beach, Fla.) · 2025Review
- Article
- Locating Guest Molecules inside Metal-Organic Framework Pores with a Multilevel Computational Approach.The journal of physical chemistry. C, Nanomaterials and interfaces · 2023Article
- Strength and Nature of Host-Guest Interactions in Metal-Organic Frameworks from a Quantum-Chemical Perspective.Chemphyschem : a European journal of chemical physics and physical chemistry · 2022Article
Corrections and comments
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Authors and funding
2 authors.
Funding
Abstract
Metal-organic frameworks (MOFs) offer a convenient means for capturing, transporting, and releasing small molecules. Their rational design requires an in-depth understanding of the underlying non-covalent host-guest interactions, and the ability to easily and rapidly pre-screen candidate architectures in silico. In this work, we devised a recipe for computing the strength and analysing the nature of the host-guest interactions in MOFs. By assessing a range of density functional theory methods across periodic and finite supramolecular cluster scale we find that appropriately constructed clusters readily reproduce the key interactions occurring in periodic models at a fraction of the computational cost. Host-guest interaction energies can be reliably computed with dispersion-corrected density functional theory methods; however, decoding their precise nature demands insights from energy decomposition schemes and quantum-chemical tools for bonding analysis such as the quantum theory of atoms in molecules, the non-covalent interactions index or the density overlap regions indicator.
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Registered trials
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