Broken symmetry states of metallacrowns: Distribution of spins and the g tensor

Abstract

In this work we focus on the magnetic properties of metallacrown complexes as computed by various density functional methods. Using the broken symmetry approach, we determine the exchange-coupling constants and the $g$ tensors and compare them with experimentally determined ones from the temperature-dependent magnetic susceptibilities and by the electronic spin resonance, respectively. Generalization of the Noodleman-Dai-Whangbo approach for systems with multiple magnetic centers that we introduce here allows to make quantitative statements about the nature of these electronic states in density functional theory.