A combined continuous wave electron paramagnetic resonance and DFT calculations of copper-doped [CdCu(prz-trz-ia)] metal-organic framework.

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 Cu ions in the [CdCu(prz-trz-ia)] porous metal-organic frameworks. EPR measurements on powder samples and single crystals provided the full electron Zeeman g and copper hyperfine A 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 Cu ions.