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2016-08-14

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cc-by (c) Fumanal Quintana, María et al., 2016
Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/118852

The quest for rationalizing the magnetism in purely organic semiquinone-bridged bisdithiazolyl molecular magnets

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Recurs relacionat

https://doi.org/10.1039/c6cp02699k

Resum

Semiquinone-bridged bisdithiazolyl-based radicals (XBBO) are appealing purely organic magnetic building blocks for the synthesis of new functional materials. Remarkably, for the phenyl-derivative PhBBO, the rationalization of its magnetism becomes a proof of concept that DFT can dramatically fail to evaluate JAB magnetic interactions between purely organic radical pairs. Instead, wavefunction-based methods are required. Once JAB's are fully characterized, the magnetic topology of PhBBO is disclosed to consist of ferromagnetic FM π-stacks that are very weakly coupled (by FM and AFM JAB interactions). The magnetic susceptibility χT(T) and magnetization M(H) of PhBBO are then calculated using a first-principles bottom-up approach. The study of the unit cell contraction upon cooling from room temperature to zero-Kelvin is relevant to propose a suitable model for the phase transition that occurs at 4.5 K. A simplistic picture tells us that the antiparallel-aligned 1D-FM-chains convert into domains of weakly either FM- or AFM-coupled 1D-FM-chains. Accordingly, the presence of these domains may introduce geometrical spin frustration below 4.5 K.

Matèries

Magnetisme, Radicals (Química), Compostos orgànics

Matèries (anglès)

Magnetism, Radicals (Chemistry), Organic compounds

Citació

Col·leccions

Articles publicats en revistes (Ciència dels Materials i Química Física)

Citació

FUMANAL QUINTANA, María and DEUMAL I SOLÉ, Mercè. The quest for rationalizing the magnetism in purely organic semiquinone-bridged bisdithiazolyl molecular magnets. Physical Chemistry Chemical Physics. 2016. Vol. 18, num. 30, pags. 20738-20749. ISSN 1463-9076. [consulted: 20 of August of 2026]. Available at: https://hdl.handle.net/2445/118852

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