Density functional calculations of a tetradecametallic iron(iii) cluster with a very large spin ground state

Density functional theory (DFT) calculations and Monte Carlo (MC) simulations are used to calculate the exchange interactions in the Fe(III) cluster [Fe14(bta)6O6(OMe)18Cl6], impossible to determine by conventional methods – the results support a huge ground state spin arising from competing antiferromagnetic interactions.