Experimental and theoretical evidence that electrostatics governs easy-axis orientation in Dy(III)-based molecular chains

Chem Commun (Camb). 2014 Nov 11;50(87):13346-8. doi: 10.1039/c4cc05062b. Epub 2014 Sep 18.

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.