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

Guglielmo Fernandez Garcia (1) , Djamilla Guettas (2) , Vincent Montigaud (1) , Paolo Larini (3) , Roberta Sessoli (4) , Federico Totti (4) , Olivier Cador (1) , Guillaume Pilet (2) , Boris Le Guennic (1)

1 ISCR - Institut des Sciences Chimiques de Rennes
2 LMI - Laboratoire des Multimatériaux et Interfaces
3 C2P2 - Laboratoire de Chimie, Catalyse, Polymères et Procédés, R 5265
4 UniFI - Università degli Studi di Firenze = University of Florence

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(H2O)4]∙0.333H2O (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 to shed further light on the description of Single-Molecule Toroics and identify the coupling scheme that better reproduce the observed data.

Keywords: Ab initio calculations; Single molecule toroids; cubane; dysprosium; lanthanide

Domains: Chemical Sciences; Coordination chemistry

Guglielmo Fernandez Garcia, Djamilla Guettas, Vincent Montigaud, Paolo Larini, Roberta Sessoli, et al.. A Dy4 Cubane A New Member in the Single-Molecule Toroics Family. Angewandte Chemie International Edition, 2018, 57 (52), pp.17089-17093. ⟨10.1002/anie.201810156⟩. ⟨hal-01937239⟩