Selective Gas Adsorption of Alkane/Alkene in a Single-Crystal and Powder Bimetallic Metal–Organic Framework Compound Cu2.97Zn0.03(btc)2 Studied by Electron Paramagnetic Resonance

2019 ◽  
Vol 123 (44) ◽  
pp. 26877-26887 ◽  
Author(s):  
Anastasia Kultaeva ◽  
Winfried Böhlmann ◽  
Martin Hartmann ◽  
Timur Biktagirov ◽  
Andreas Pöppl
Keyword(s):  
Electron Paramagnetic Resonance ◽  
Single Crystal ◽  
Gas Adsorption ◽  
Metal Organic Framework ◽  
Paramagnetic Resonance ◽  
Metal Organic ◽  
Electron Paramagnetic ◽  
Organic Framework

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

2017 ◽  
Vol 19 (46) ◽  
pp. 31030-31038 ◽  
Author(s):  
Anastasia Kultaeva ◽  
Timur Biktagirov ◽  
Jens Bergmann ◽  
Linda Hensel ◽  
Harald Krautscheid ◽  
...  
Keyword(s):  
Electron Paramagnetic Resonance ◽  
Dft Calculations ◽  
Continuous Wave ◽  
Metal Organic Framework ◽  
The Novel ◽  
Paramagnetic Resonance ◽  
Metal Organic ◽  
Electron Paramagnetic ◽  
Organic Framework

Successful combination of EPR and DFT was applied for investigation the novel heteronuclear MOF compounds.

Investigations of the temperature-dependent electron paramagnetic resonance spectra and local structures for a cobalt(II) porphyrin complex within a metal–organic framework

2019 ◽  
Vol 75 (3) ◽  
pp. 318-324
Author(s):  
Chang-Chun Ding ◽  
Zhi-Xiang Fan ◽  
Zhen Wu
Keyword(s):  
Electron Paramagnetic Resonance ◽  
Relative Elongation ◽  
Metal Organic Framework ◽  
Paramagnetic Resonance ◽  
Local Structures ◽  
Different Temperatures ◽  
Metal Organic ◽  
Epr Parameters ◽  
Electron Paramagnetic ◽  
Organic Framework

The interaction between an adsorbed CO molecule and the unsaturated coordinated Co2+center in the metal–organic framework (MOF) PCN-224 is investigated by analyzing the electron paramagnetic resonance (EPR) parameters (gfactors and hyperfine structure constants) and the adsorption energies at various temperatures. Six- and five-coordinated octahedral models (four planar N with two and one axial CO molecules, respectively) are constructed to simulate the local structures of the Co2+centers at different temperatures. Because of the Jahn–Teller effect of the Co2+centers, the C2–Co–N4and C–Co–N4combinations undergo different tetragonal elongation distortions along theC4axis, characterized by the relative elongation ΔZand displacement ΔZ′ of Co2+at different temperatures. Given the agreement between the calculated and experimental EPR parameters, as well as the adsorption properties, the six- and five-coordinated models are regarded as suitable for low- and high-temperature systems, respectively. These studies may be helpful to understand the properties of similar MOFs with adsorbed molecules under the effect of ambient temperature.

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