Towards understanding of magnetic interactions within a series of tetrathiafulvalene- conjugated- verdazyl diradical cation system: a density funtional theory study
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Towards understanding of magnetic interactions within a series of tetrathiafulvalene- conjugated- verdazyl diradical cation system: a density funtional theory studyAutoria
Data de publicació
2008Editor
Royal Society of ChemistryISSN
14639076Tipus de document
info:eu-repo/semantics/articleVersió
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The intramolecular magnetic exchange coupling constants (J) for a series of tetrathiafulvalene
(TTF) and verdazyl diradical cations connected by a range of p conjugated linkers have been
investigated by means of ... [+]
The intramolecular magnetic exchange coupling constants (J) for a series of tetrathiafulvalene
(TTF) and verdazyl diradical cations connected by a range of p conjugated linkers have been
investigated by means of methodology based on unrestricted density functional theory. The
magnetic interaction between radicals is transmitted via p–electron conjugation for all considered
compounds. The calculation of J yields strong or medium ferromagnetic coupling interactions
(in the range of 56 and 300 K) for diradical cations connected by linkers with an even number of
carbon atoms that are able to provide a spin polarization pathway, while antiferromagnetic
coupling is predicted when linkers with an odd number of carbon atoms are employed. The
topological analysis of spin density distributions have been used to reveal the effects of the spin
polarization on both linkers and spin carriers. The absence of heteroatoms that impede the spin
polarization pathway, and the existence of a unique spin polarization path instead of several
possible competitive routes are factors which contribute to large positive J values favoring
ferromagnetic interactions between the two terminal p-radicals. The magnitude of J depends
strongly on the planarity of the molecular structure of the diradical cation since a more effective
orbital overlap between the two p-systems can be achieved. Hence, the dependence of J on the
torsion angle (y) of each spin carrier has been analyzed. In this respect, our findings show that
this geometrical distortion reduces largely the calculated J values for ferromagnetic couplings,
leading to weak antiferromagnetic interactions for a torsion angle of 901 [-]
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