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Journal articles
Redox-Active Dysprosium Single-Molecule Magnet: Spectro-Electrochemistry and Theoretical Investigations
Abstract : 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
Cited literature [95 references]
https://hal-univ-rennes1.archives-ouvertes.fr/hal-02302547
Contributor : Catherine Derennes <>
Submitted on : Wednesday, April 1, 2020 - 5:17:29 PM
Last modification on : Tuesday, January 12, 2021 - 4:44:50 PM
Contributor : Catherine Derennes <>
Submitted on : Wednesday, April 1, 2020 - 5:17:29 PM
Last modification on : Tuesday, January 12, 2021 - 4:44:50 PM
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magnetochemistry-05-00046.pdf
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