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Updated: Jun 21, 2026

Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
Published on: June 9, 2023
Can theoretical methods go beyond the experimental data? The case of molecular magnetism
Eduard Cremades1, Thomas Cauchy, Joan Cano
1Departament de Química Inorgànica and Institut de Recerca de Química Teòrica i Computacional, Universitat de Barcelona, Diagonal 647, E-08028, Spain.
Abstract:
The complexity of polynuclear transition metal complexes with the most appealing magnetic properties makes it impossible to extract the values of exchange interactions between the paramagnetic centers using experimental techniques. Hence, theoretical methods based on density functional theory are used because they allow the accurate estimation of such values. Three Mn(6) complexes were studied and the calculated exchange coupling constants used to plot a magnetic susceptibility curve that can be compared with the experimental ones. We propose a new tool to facilitate the understanding of the magnetic properties in systems of this kind. We employed magnetostructural maps to correlate the calculated exchange coupling constants with structural parameters for the dinuclear or polynuclear manganese complexes that we have studied.
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