Treger, M.; Hannebauer, A.; Schaate, A.; Budde, J.L.; Behrens, P. et al.: Tuning the optical properties of the metal-organic framework UiO-66 via ligand functionalization. In: Physical chemistry, chemical physics : PCCP 25 (2023), Nr. 8, S. 6333-6341. DOI: https://doi.org/10.1039/d2cp03746g
Zusammenfassung: | |
Metal-organic frameworks (MOFs) are a promising class of materials for optical applications, especially due to their modular design which allows fine-tuning of the relevant properties. The present theoretical study examines the Zr-based UiO-66-MOF and derivatives of it with respect to their optical properties. Starting from the well-known monofunctional amino- and nitro-functionalized UiO-66 derivatives, we introduce novel UiO-66-type MOFs containing bifunctional push-pull 1,4-benzenedicarboxylate (bdc) linkers. The successful synthesis of such a novel UiO-66 derivative is also reported. It was carried out using a para-nitroaniline (PNA)-based bdc-analogue linker. Applying density functional theory (DFT), suitable models for all UiO-66-MOF analogues were generated by assessing different exchange-correlation functionals. Afterwards, HSE06 hybrid functional calculations were performed to obtain the electronic structures and optical properties. The detailed HSE06 electronic structure calculations were validated with UV-Vis measurements to ensure reliable results. Finally, the refractive index dispersion of the seven UiO-66-type materials is compared, showing the possibility to tailor the optical properties by the use of functionalized linker molecules. Specifically, the refractive index can be varied over a wide range from 1.37 to 1.78. | |
Lizenzbestimmungen: | CC BY 3.0 Unported |
Publikationstyp: | Article |
Publikationsstatus: | publishedVersion |
Erstveröffentlichung: | 2023 |
Die Publikation erscheint in Sammlung(en): | Naturwissenschaftliche Fakultät |
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