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Magnetic fingerprint of dithiazolyl-based molecule magnets
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Magnetic bistability in organic-radical based materials has attracted significant interest due to its potential application in electronic devices. The First-Principles Bottom-Up study herein presented aims at elucidating the key factors behind the different magnetic response of the low and high temperature phases of four different switchable dithiazolyl (DTA)-based compounds. The drastic change in the magnetic response upon spin transition is always due to changes in the JAB magnetic interactions between adjacent radicals along the π-stacks of the crystal, which in turn are driven mostly by changes in interplanar distance and degree of lateral slippage, according to the interpretation of a series of magneto-structural correlation maps. Furthermore, specific geometrical dispositions have been recognized as a ferromagnetic fingerprint in such correlations. Our results thus show that a proper substitution of the chemical skeleton attached to the DTA ring could give rise to new organic materials with dominant ferromagnetic interactions.
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FRANCESE, Tommaso, et al. Magnetic fingerprint of dithiazolyl-based molecule magnets. Physical Chemistry Chemical Physics. 2018. Vol. 20, núm. 31, pàgs. 20406-20416. ISSN 1463-9076. [consulta: 12 de maig de 2026]. Disponible a: https://hdl.handle.net/2445/154183