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

doi:10.1039/C5DT03345D

Analysis of the electrostatics in Dy^III single-molecule magnets: the case study of Dy(Murex)₃†

J. Jung,^a X. Yi,^b G. Huang,^b G. Calvez,^b C. Daiguebonne,^b O. Guillou,^b O. Cador,^b A. Caneschi,^c T. Roisnel,^a B. Le Guennic*^a and K. Bernot*^b

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^a UMR 6226 “Institut des Sciences Chimiques de Rennes”, CNRS–Université de Rennes 1, Campus de Beaulieu, 35042 Rennes Cedex, France
E-mail: boris.leguennic@univ-rennes1.fr

^b INSA, UMR CNRS Institut des Sciences Chimiques de Rennes, 35708 Rennes, France
E-mail: kevin.bernot@insa-rennes.fr

^c La.M.M., INSTM R.U. Firenze and Department of Chemistry, University of Florence, Via della Lastruccia 3, I-50019 Sesto Fiorentino, Italy

Abstract

A Dy^III-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 Dy^III 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.

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Analysis of the electrostatics in Dy^III single-molecule magnets: the case study of Dy(Murex)₃†

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Analysis of the electrostatics in Dy^III single-molecule magnets: the case study of Dy(Murex)₃

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