An Fe11 complex showing single-molecule magnet behavior: Theoretical study using density functional methods and Monte Carlo simulations

An Fe11 complex that shows single-molecule magnet behavior has been studied using theoretical methods based on Density Functional Theory combined with Monte Carlo Simulations. Its exchange coupling constants have been calculated and the theoretical magnetic susceptibility is compared with the experimental data. The results obtained extend the conclusions reached previously for other polynuclear Fe(III) complexes with the same bridging ligands, showing similar exchange interactions..