A combined continuous wave electron paramagnetic resonance and DFT calculations of copper-doped 3∞[Cd0.98Cu0.02(prz-trz-ia)] metal–organic framework
| Autor: | Jens Bergmann, Anastasia Kultaeva, Timur Biktagirov, Andreas Pöppl, Harald Krautscheid, Linda Hensel |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Zeeman effect
General Physics and Astronomy chemistry.chemical_element 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Copper 0104 chemical sciences law.invention symbols.namesake Crystallography Paramagnetism chemistry law symbols Molecule Density functional theory Metal-organic framework Physical and Theoretical Chemistry Atomic physics 0210 nano-technology Electron paramagnetic resonance Hyperfine structure |
| Zdroj: | Physical Chemistry Chemical Physics. 19:31030-31038 |
| ISSN: | 1463-9084 1463-9076 |
| Popis: | Continuous wave X-band electron paramagnetic resonance (EPR) and density functional theory (DFT) were successfully applied to explore the incorporation and coordination state of the Cu2+ ions in the [Cd0.98Cu0.02(prz-trz-ia)] porous metal-organic frameworks. EPR measurements on powder samples and single crystals provided the full electron Zeeman g and copper hyperfine ACu interaction tensors including the orientation of their principal axes frames. DFT computations allowed for a detailed interpretation of the experimental results in terms of coordination symmetry and binding properties of the paramagnetic Cu2+ ions. Cupric ions were found to substitute Cd2+ ions in the dinuclear Cd-Cd units where they experience a noticeably distorted elongated pyramidal coordination environment formed by three nitrogen and two oxygen atoms from three linker molecules. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|