A Dy4 Cubane: A New Member in the Single-Molecule Toroics Family.

Molecular materials that possess a toroidal moment associated to a non-magnetic ground state are known as single-molecule toroics (SMTs) and are usually planar molecules. Herein, we report a Dy4 cubane, namely [Dy4 (Bppd)4 (μ3 -OH)4 (Pa)4 (H2 O)4 ]⋅0.333 H2 O (where BppdH=1,3-Bis(pyridin-4-yl)propane-1,3-dione and PaH=2-Picolinic acid) for which magnetometry measurements and state-of-art ab initio calculations highlight SMT behavior in a tridimensional structure (3D-SMT). The in-depth theoretical analysis on the resulting low-lying energy states, along with their variation in function of the magnetic exchange pathways, allows further light to be shed on the description of single-molecule toroics and identify the coupling scheme that better reproduces the observed data.