| Autor: |
Garcia, Guglielmo Fernandez, Montigaud, Vincent, Norel, Lucie, Cador, Olivier, Le Guennic, Boris, Totti, Federico, Pointillart, Fabrice |
| Předmět: |
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| Zdroj: |
Magnetochemistry; 2019, Vol. 5 Issue 3, p1-14, 14p |
| Abstrakt: |
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)benzimidazolemethyl- 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. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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