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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.
Original language | English |
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Article number | 4230 |
Number of pages | 21 |
Journal | Molecules |
Volume | 25 |
Issue number | 18 |
DOIs | |
Publication status | Published - 15 Sept 2020 |
Keywords
- Absorption
- Aggregation
- Emission
- Metal organic frameworks
- SURMOF
- Time-dependent density functional theory
ASJC Scopus subject areas
- Drug Discovery
- Analytical Chemistry
- Chemistry (miscellaneous)
- Molecular Medicine
- Physical and Theoretical Chemistry
- Pharmaceutical Science
- Organic Chemistry
Fields of Expertise
- Advanced Materials Science
Treatment code (Nähere Zuordnung)
- Basic - Fundamental (Grundlagenforschung)
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