Ab initio study of the antiferromagnetic coupling in the wheel-shaped [Cu20Cl(OH)24(H2O)12(P8W48O184)]25– anion
Literature Information
Xavier López, José Luis Ramos, Josep M. Poblet
The most stable spin configuration in the Cu20 unit embedded in the P8W48O184 POM framework has been analyzed with ab initio computational methods. Because of the large size of the Cu20 unit, a fragment approach has been adopted to compute the four possible magnetic interactions. Difference Dedicated Configuration Interaction results reveal that the magnetic coupling between unpaired copper electrons ranges from ferromagnetic (J = 14.8 cm−1) to antiferromagnetic (J = −72.6 cm−1). With the four calculated J-values we have performed a simulation of the magnetic susceptibility vs. temperature by using the Ising model and a Monte Carlo algorithm to sample the spin configurations. The most stable spin alignment, governed by the most intense antiferromagnetic interaction, features 12 up and 8 down spins. There is no full cancellation of spins that can comply with the magnetic interactions found for this molecule.
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