Can theoretical methods go beyond the experimental data? The case of molecular magnetism.

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.