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Aromaticity introduced by antiferromagnetic ligand mediated metal–metal interactions. Insights from the induced magnetic response in [Cu 6 (dmPz) 6 (OH) 6 ]

Molina, V. ; Rauhalahti, M. ; Hurtado, J. ; Fliegl, H. ; Sundholm, D. ; Muñoz-Castro, A.

Inorganic chemistry frontiers, 2017, Vol.4 (6), p.986-993 [Periódico revisado por pares]

Royal Society of Chemistry

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  • Título:
    Aromaticity introduced by antiferromagnetic ligand mediated metal–metal interactions. Insights from the induced magnetic response in [Cu 6 (dmPz) 6 (OH) 6 ]
  • Autor: Molina, V. ; Rauhalahti, M. ; Hurtado, J. ; Fliegl, H. ; Sundholm, D. ; Muñoz-Castro, A.
  • É parte de: Inorganic chemistry frontiers, 2017, Vol.4 (6), p.986-993
  • Notas: NFR/179568
  • Descrição: [ trans -Cu(μ-OH)(μ-dmpz)] 6 ( 1 ) exhibits six Cu( ii ) centers effectively coupled through a ligand mediated mechanism leading to a diamagnetic ground state over a wide temperature range. Here we investigate further magneto-structural correlations based on the possible free electron precession along such a copper-based ring-like nanocoil mediated by bridging ligands. We find that in 1 , mediated antiferromagnetic coupling leads to characteristics that induce aromatic ring behavior through evaluation of both induced currents and shielding of cones from a relativistic density functional theory level. According to our gauge calculations including magnetically induced current densities and an induced magnetic field, a sizable ring current strength susceptibility is obtained for the cyclic Cu–N–N–Cu and Cu–O–Cu pathways, allowing a magnetic exchange between the copper centers. Our study suggests that [Cu 6 (dmPz) 6 (OH) 6 ] consisting of an aromatic ring structure displays aromaticity and superexchange along the Cu–O–Cu and Cu–N–N–Cu backbones, which accounts for 80% and 20% of the overall ring current strength susceptibility, respectively. This reveals the presence of particular aromatic ring characteristics in coordination compounds without a direct metal–metal bond, where several formally paramagnetic centers are antiferromagnetically-coupled through supporting ligands. We envisage that our findings can be extended to other examples depicting ligand-mediated interaction between metal centers.
  • Editor: Royal Society of Chemistry
  • Idioma: Inglês;Norueguês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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