Development of high refractive index UiO-66 framework derivatives via ligand halogenation

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OriginalspracheEnglisch
Seiten (von - bis)15391-15399
FachzeitschriftPhysical Chemistry Chemical Physics
Jahrgang25
Ausgabenummer22
PublikationsstatusVeröffentlicht - 19 Mai 2023

Abstract

UiO-66 is a Zr-based metal-organic framework (MOF) with exceptional chemical and thermal stability. The modular design of a MOF allows the tuning of its electronic and optical properties to obtain tailored materials for optical applications. Making use of the halogenation of the 1,4-benzenedicarboxylate (bdc) linker, the well-known monohalogenated UiO-66 derivatives were examined. In addition, a novel diiodo bdc based UiO-66 analogue is introduced. The novel UiO-66-I 2 MOF is fully characterized experimentally. By applying density functional theory (DFT), fully relaxed periodic structures of the halogenated UiO-66 derivatives are generated. Subsequently, the HSE06 hybrid DFT functional is used to calculate the electronic structures and optical properties. The obtained band gap energies are validated with UV-Vis measurements to assure a precise description of the optical properties. Finally, the calculated refractive index dispersion curves are evaluated underlining the capabilities to tailor the optical properties of MOFs by linker functionalization.

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Development of high refractive index UiO-66 framework derivatives via ligand halogenation. / Treger, Marvin; Hannebauer, Adrian; Behrens, Peter et al.
in: Physical Chemistry Chemical Physics, Jahrgang 25, Nr. 22, 19.05.2023, S. 15391-15399 .

Publikation: Beitrag in FachzeitschriftArtikelForschungPeer-Review

Treger M, Hannebauer A, Behrens P, Schneider AM. Development of high refractive index UiO-66 framework derivatives via ligand halogenation. Physical Chemistry Chemical Physics. 2023 Mai 19;25(22):15391-15399 . doi: 10.1039/D3CP01291C
Treger, Marvin ; Hannebauer, Adrian ; Behrens, Peter et al. / Development of high refractive index UiO-66 framework derivatives via ligand halogenation. in: Physical Chemistry Chemical Physics. 2023 ; Jahrgang 25, Nr. 22. S. 15391-15399 .
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