Experimental and theoretical evidence that electrostatics governs easy-axis orientation in DyIII-based molecular chains

Abstract

Magnetic slow relaxation is observed in a Dy^III-based molecular chain and the magnetic easy-axis is determined via single-crystal magnetometry. Ab initio calculations confirm its orientation and highlight that the latter is governed neither by coordination polyhedron symmetry nor by the chain direction but rather by the single-ion electrostatic environment, a feature that is confirmed by a similar theoretical analysis on other Dy^III chains.