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Issue 46, 2017
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A combined continuous wave electron paramagnetic resonance and DFT calculations of copper-doped 3[Cd0.98Cu0.02(prz-trz-ia)] metal–organic framework

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Abstract

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 3[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.

Graphical abstract: A combined continuous wave electron paramagnetic resonance and DFT calculations of copper-doped 3∞[Cd0.98Cu0.02(prz-trz-ia)] metal–organic framework

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Article information


Submitted
19 Sep 2017
Accepted
12 Nov 2017
First published
20 Nov 2017

Phys. Chem. Chem. Phys., 2017,19, 31030-31038
Article type
Paper

A combined continuous wave electron paramagnetic resonance and DFT calculations of copper-doped 3[Cd0.98Cu0.02(prz-trz-ia)] metal–organic framework

A. Kultaeva, T. Biktagirov, J. Bergmann, L. Hensel, H. Krautscheid and A. Pöppl, Phys. Chem. Chem. Phys., 2017, 19, 31030
DOI: 10.1039/C7CP06420A

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