- Titel
- Spin Density Studies of Tetrahedral Cu(II) Ions Doped into Porous Zeolitic Imidazolate Frameworks
- Zitierfähige Url:
- https://nbn-resolving.org/urn:nbn:de:bsz:15-qucosa2-1034866
- Quellenangabe
- The journal of physical chemistry : C
Erscheinungsjahr: 2024
Jahrgang: 128
Heft: 22
Seiten: 9130-9141
ISSN: 1932-7447
E-ISSN: 1932-7455 - Erstveröffentlichung
- 2024
- Abstract (EN)
- Multifrequency electron paramagnetic resonance (EPR) methodologies combined with density functional theory (DFT) modeling are used to monitor the local structure of cupric ions doped into a porous zeolitic imidazolate framework (ZIF-8). Because of the constraint imposed by the ZIF-8 framework, Cu2+ ions substituting Zn2+ sites assume a highly distorted tetrahedral geometry. The 14N electron nuclear double resonance (ENDOR) and hyperfine sublevel correlation (HYSCORE) experiments confirm the incorporation of copper ions in the framework position, providing the first detailed electronic and structural analysis of cupric ions in ZIF materials. The experimental findings are validated by DFT modeling which gives an atomistic picture of the Cu2+-doped material.
- Andere Ausgabe
- Erstveröffentlichung
DOI: 10.1021/acs.jpcc.4c01261 - Freie Schlagwörter (EN)
- Coupling reactions, Electron paramagnetic resonance spectroscopy, Ions, Metal organic frameworks, Quantum mechanics
- Klassifikation (DDC)
- 540
- 530
- Verlag
- American Chemical Society, Washington,D.C.
- Förder- / Projektangaben
- Deutsche Foschungsgemeinschaft (DFG)
GRK 2721: Wasserstoff-Isotope 1,2,3H
ID: 443871192 - Version / Begutachtungsstatus
- publizierte Version / Verlagsversion
- URN Qucosa
- urn:nbn:de:bsz:15-qucosa2-1034866
- Veröffentlichungsdatum Qucosa
- 27.03.2026
- Dokumenttyp
- Artikel
- Sprache des Dokumentes
- Englisch
- Lizenz / Rechtehinweis
CC BY 4.0