Please use this identifier to cite or link to this item:
http://hdl.handle.net/2445/118852
Title: | The quest for rationalizing the magnetism in purely organic semiquinone-bridged bisdithiazolyl molecular magnets |
Author: | Fumanal Quintana, María Deumal i Solé, Mercè |
Keywords: | Magnetisme Radicals (Química) Compostos orgànics Magnetism Radicals (Chemistry) Organic compounds |
Issue Date: | 14-Aug-2016 |
Publisher: | Royal Society of Chemistry |
Abstract: | 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. |
Note: | Reproducció del document publicat a: https://doi.org/10.1039/c6cp02699k |
It is part of: | Physical Chemistry Chemical Physics, 2016, vol. 18, num. 30, p. 20738-20749 |
URI: | http://hdl.handle.net/2445/118852 |
Related resource: | https://doi.org/10.1039/c6cp02699k |
ISSN: | 1463-9076 |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
669589.pdf | 3.82 MB | Adobe PDF | View/Open |
This item is licensed under a Creative Commons License