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The finding of high-spin molecules that could behave as conventional magnets has been one of the main challenges in Molecular Magnetism. Here, the exchange interactions, present in the highest-spin molecule published in the literature, Fe 42 , have been analysed using theoretical methods based on Density Functional Theory. The system with a total spin value S = 45 is formed by 42 iron centres containing 18 high-spin Fe III  ferromagnetically coupled and 24 diamagnetic low-spin Fe II  ions. The bridging ligands between the two paramagnetic centres are two cyanide ligands coordinated to the diamagnetic Fe II  cations. Calculations were performed using either small Fe 4  or Fe 3  models or the whole Fe 42  complex, showing the presence of two different ferromagnetic couplings between the paramagnetic Fe III  centres. Finally, Quantum Monte Carlo simulations for the whole system were carried out in order to compare the experimental and simulated magnetic susceptibility curves from the calculated exchange coupling constants with the experimental one. This comparison allows for the evaluation of the accuracy of different exchange-correlation functionals to reproduce such magnetic properties.

Exchange Interactions on the Highest-Spin Reported Molecule: the Mixed-Valence Fe42 Complex