Exciton Coupling and Conformational Changes Impacting the Excited State Properties of Metal Organic Frameworks.

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

SUBMITTER: Windischbacher A 

PROVIDER: S-EPMC7570727 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature