Strength and Nature of Host‐Guest Interactions in Metal‐Organic Frameworks from a Quantum‐Chemical Perspective

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.

SEEK ID: https://publications.h-its.org/publications/1476

Filename: 2022_Ernst_ChemPhysChem.pdf 

Format: PDF document

Size: 941 KB

SEEK ID: https://publications.h-its.org/publications/1476

DOI: 10.1002/cphc.202200098

Research Groups: Computational Carbon Chemistry

Publication type: Journal

Journal: ChemPhysChem

Citation: ChemPhysChem 23(8)

Date Published: 20th Apr 2022

Registered Mode: by DOI

help Submitter
Citation
Ernst, M., & Gryn'ova, G. (2022). Strength and Nature of Host‐Guest Interactions in Metal‐Organic Frameworks from a Quantum‐Chemical Perspective. In ChemPhysChem (Vol. 23, Issue 8). Wiley. https://doi.org/10.1002/cphc.202200098
Activity

Views: 2679   Downloads: 1

Created: 2nd May 2022 at 16:32

Last updated: 11th Mar 2024 at 13:36

help Tags

This item has not yet been tagged.

help Attributions

None

Powered by
(v.1.14.2)
Copyright © 2008 - 2023 The University of Manchester and HITS gGmbH