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Analysis of the electrostatics in DyIII single-molecule magnets: the case study of Dy(Murex)3†
J. Jung,X. Yi,G. Huang,G. Calvez,C. Daiguebonne,O. Guillou,O. Cador,A. Caneschi,T. Roisnel,B. Le Guennic,K. Bernot
Dalton Transactions Pub Date : 09/18/2015 00:00:00 , DOI:10.1039/C5DT03345D
Abstract

A DyIII-based single-molecule magnet is reported. Ab initio calculations highlight that molecular symmetry plays a predominant role over site symmetry in determining the shape and orientation of DyIII magnetic anisotropy. Moreover the dipolar component of the electrostatic potential created by the surrounding ligands is shown to be the driving force of its magnetic behaviour.

Graphical abstract: Analysis of the electrostatics in DyIII single-molecule magnets: the case study of Dy(Murex)3
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