| Autor: |
Guglielmo Fernandez Garcia, Vincent Montigaud, Lucie Norel, Olivier Cador, Boris Le Guennic, Federico Totti, Fabrice Pointillart |
| Jazyk: |
angličtina |
| Rok vydání: |
2019 |
| Předmět: |
|
| Zdroj: |
Magnetochemistry, Vol 5, Iss 3, p 46 (2019) |
| Druh dokumentu: |
article |
| ISSN: |
2312-7481 |
| DOI: |
10.3390/magnetochemistry5030046 |
| Popis: |
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. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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