2026-04-13T02:46:32Zhttps://recercat.cat/oai/requestoai:recercat.cat:2445/1188522025-12-04T20:55:28Zcom_2072_1057col_2072_478796col_2072_478917
RECERCAT
author
Fumanal Quintana, María
author
Deumal i Solé, Mercè
2017-12-22T09:01:16Z2017-12-22T09:01:16Z2016-08-142017-12-22T09:01:16Z
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.
cc-by (c) Fumanal Quintana, María et al., 2016 http://creativecommons.org/licenses/by/3.0/es info:eu-repo/semantics/openAccess
Magnetisme
Radicals (Química)
Compostos orgànics
Magnetism
Radicals (Chemistry)
Organic compounds
The quest for rationalizing the magnetism in purely organic semiquinone-bridged bisdithiazolyl molecular magnets
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion