dc.identifier.uri |
http://dx.doi.org/10.15488/13702 |
|
dc.identifier.uri |
https://www.repo.uni-hannover.de/handle/123456789/13812 |
|
dc.contributor.author |
Treger, Marvin
|
|
dc.contributor.author |
Hannebauer, Adrian
|
|
dc.contributor.author |
Schaate, Andreas
|
|
dc.contributor.author |
Budde, Jan L.
|
|
dc.contributor.author |
Behrens, Peter
|
|
dc.contributor.author |
Schneider, Andreas M.
|
|
dc.date.accessioned |
2023-05-17T05:17:14Z |
|
dc.date.available |
2023-05-17T05:17:14Z |
|
dc.date.issued |
2023 |
|
dc.identifier.citation |
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 |
|
dc.description.abstract |
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. |
eng |
dc.language.iso |
eng |
|
dc.publisher |
Cambridge : RSC Publ. |
|
dc.relation.ispartofseries |
Physical chemistry, chemical physics : PCCP 25 (2023), Nr. 8 |
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dc.rights |
CC BY 3.0 Unported |
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dc.rights.uri |
https://creativecommons.org/licenses/by/3.0 |
|
dc.subject |
Density functional theory |
eng |
dc.subject |
Design for testability |
eng |
dc.subject |
Electronic structure |
eng |
dc.subject |
Metal-Organic Frameworks |
eng |
dc.subject |
Organic polymers |
eng |
dc.subject.ddc |
540 | Chemie
|
ger |
dc.title |
Tuning the optical properties of the metal-organic framework UiO-66 via ligand functionalization |
eng |
dc.type |
Article |
|
dc.type |
Text |
|
dc.relation.essn |
1463-9084 |
|
dc.relation.issn |
1463-9076 |
|
dc.relation.doi |
https://doi.org/10.1039/d2cp03746g |
|
dc.bibliographicCitation.issue |
8 |
|
dc.bibliographicCitation.volume |
25 |
|
dc.bibliographicCitation.firstPage |
6333 |
|
dc.bibliographicCitation.lastPage |
6341 |
|
dc.description.version |
publishedVersion |
|
tib.accessRights |
frei zug�nglich |
|