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Redox-Active Dysprosium Single-Molecule Magnet: Spectro-Electrochemistry and Theoretical Investigations

1
Univ Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes)—UMR 6226, F-35000 Rennes, France
2
Department of Chemistry Ugo Schiff and INSTM RU, University of Florence, 50019 Sesto Fiorentino, Italy
*
Authors to whom correspondence should be addressed.
Magnetochemistry 2019, 5(3), 46; https://doi.org/10.3390/magnetochemistry5030046
Received: 14 May 2019 / Revised: 17 June 2019 / Accepted: 31 July 2019 / Published: 2 August 2019
The mononuclear single-molecule magnet (SMM) [Dy(tta)3(L)]⋅C6H14 (1) (where tta = 2-thenoyltrifluoroacetonate and L = 4,5-bis(propylthio)-tetrathiafulvalene-2-(2-pyridyl)benzimidazole-methyl-2-pyridine) was studied by spectro-electrochemistry. The resulting electronic spectra of the three oxidation states 1, 1+∙, and 12+ were rationalized by time-dependent density functional theory (TD-DFT) calculations starting from the DFT optimized structures. The modulation of the magnetic anisotropy of the DyIII center upon oxidation was also inspected at the Complete Active Space Self-Consistent Field (CASSCF) level of calculation. View Full-Text
Keywords: dysprosium; tetrathiafulvalene; single-molecule magnet; spectro-electrochemistry; TD-DFT calculations; ab initio calculations dysprosium; tetrathiafulvalene; single-molecule magnet; spectro-electrochemistry; TD-DFT calculations; ab initio calculations
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Fernandez Garcia, G.; Montigaud, V.; Norel, L.; Cador, O.; Le Guennic, B.; Totti, F.; Pointillart, F. Redox-Active Dysprosium Single-Molecule Magnet: Spectro-Electrochemistry and Theoretical Investigations. Magnetochemistry 2019, 5, 46.

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