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A Dy 4 Cubane: A New Member in the Single‐Molecule Toroics Family
Author(s) -
Fernandez Garcia Guglielmo,
Guettas Djamila,
Montigaud Vincent,
Larini Paolo,
Sessoli Roberta,
Totti Federico,
Cador Olivier,
Pilet Guillaume,
Le Guennic Boris
Publication year - 2018
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201810156
Subject(s) - cubane , molecule , crystallography , ab initio , magnetic moment , planar , chemistry , materials science , atomic physics , molecular physics , condensed matter physics , physics , computer graphics (images) , organic chemistry , computer science
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 Dy 4 cubane, namely [Dy 4 (Bppd) 4 (μ 3 ‐OH) 4 (Pa) 4 (H 2 O) 4 ]⋅0.333 H 2 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.