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.
Highlights
Tetrathiafulvalene (TTF) is a well-known organic moiety successfully used in the elaboration of molecular conductors [1,2,3,4,5,6,7] and molecular switches [8,9,10,11] as well as solar-energy systems [12,13] due to its ability to be a reversible, strong electron-donating species
Lanthanide ions possess a strong anisotropy and a large magnetic moment which make them good candidates for obtaining single-molecule magnets (SMMs) [29,30,31,32,33,34,35,36,37]
In these SMMs, TTF-based ligands are in their neutral state, and the examples of lanthanide coordination complexes involving radical cation TTF species are still very scarce [55,56]
Summary
Tetrathiafulvalene (TTF) is a well-known organic moiety successfully used in the elaboration of molecular conductors [1,2,3,4,5,6,7] and molecular switches [8,9,10,11] as well as solar-energy systems [12,13] due to its ability to be a reversible, strong electron-donating species. The combination of the lanthanides and TTF-based ligands led to exciting multiple properties SMMs [44,45,46,47,48,49,50,51,52,53,54] In these SMMs, TTF-based ligands are in their neutral state, and the examples of lanthanide coordination complexes involving radical cation TTF species are still very scarce [55,56]. There are only two examples to date of the direct comparison between two systems in which the TTF-based ligand is in its neutral and radical cation oxidation states to evaluate the effect of the oxidation on the magnetic properties [57,58]
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