Datenpaket: Structure-Property Relations on Exchange Couplings in distorted Halide bridged Gd(III) Complexes

In comparison to transition metals, the connection between the bridging geometry and the
magnetic exchange coupling constant J remains vague for Gd(III)-Gd(III) magnetic couplings.
However, such couplings are an important feature, for example for compounds showing a
strong magnetocaloric effect. In this study, a series of Gd2X6 (X=F, Cl, Br, I) was systematically
distorted and the magnetic coupling calculated using Broken-Symmetry DFT. We find an
inversely exponential metal-metal distance dependence as well as the dependence on a
second structural parameter, either the Gd-X distance or the Gd-X-Gd angle. We compared
these structural dependencies with different DFT-features. We furthermore find that the nature
of terminal ligands has neglectable influence. Using these results, we showed that such simple
model complexes can be used to predict the coupling in experimentally investigated complexes
with the same bridge. This lets us conclude that it may be possible to effectively extract
reasonable exchange coupling constants and Spin-Hamiltonians for larger Gd(III)-clusters.

This file contains the (undistorted) and DFT optimized coordinates for the paper. They are sorted for Gd-halide, Gd-hypohalite and reference structures. All values are in Angstrom.