ArticleMolecules (Basel, Switzerland)2020
Exciton Coupling and Conformational Changes Impacting the Excited State Properties of Metal Organic Frameworks.
Article in Molecules (Basel, Switzerland), 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- A guide to transient absorption spectroscopy for porous crystalline materials in photocatalysis.Nature communications · 2026Article
- Gigantic blue shift of two-photon-induced photoluminescence of interpenetrated metal-organic framework (MOF).Nanophotonics (Berlin, Germany) · 2023Article
- Connecting the dots for fundamental understanding of structure-photophysics-property relationships of COFs, MOFs, and perovskites using a Multiparticle Holstein Formalism.Chemical science · 2023Review
- ZIF-L to ZIF-8 Transformation: Morphology and Structure Controls.Nanomaterials (Basel, Switzerland) · 2022Article
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Authors and funding
6 authors.
Funding
Abstract
In recent years, the photophysical properties of crystalline metal-organic frameworks (MOFs) have become increasingly relevant for their potential application in light-emitting devices, photovoltaics, nonlinear optics and sensing. The availability of high-quality experimental data for such systems makes them ideally suited for a validation of quantum mechanical simulations, aiming at an in-depth atomistic understanding of photophysical phenomena. Here we present a computational DFT study of the absorption and emission characteristics of a Zn-based surface-anchored metal-organic framework (Zn-SURMOF-2) containing anthracenedibenzoic acid (ADB) as linker. Combining band-structure and cluster-based simulations on ADB chromophores in various conformations and aggregation states, we are able to provide a detailed explanation of the experimentally observed photophysical properties of Zn-ADB SURMOF-2: The unexpected (weak) red-shift of the absorption maxima upon incorporating ADB chromophores into SURMOF-2 can be explained by a combination of excitonic coupling effects with conformational changes of the chromophores already in their ground state. As far as the unusually large red-shift of the emission of Zn-ADB SURMOF-2 is concerned, based on our simulations, we attribute it to a modification of the exciton coupling compared to conventional H-aggregates, which results from a relative slip of the centers of neighboring chromophores upon incorporation in Zn-ADB SURMOF-2.
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