Artículo
Exchange interaction between S = 1/2 centers bridged by multiple noncovalent interactions: Contribution of the individual chemical pathways to the magnetic coupling
Pérez, Ana Laura
; Neuman, Nicolás Ignacio
; Baggio, Ricardo Fortunato; Ramos, Carlos Alberto; Dalosto, Sergio Daniel
; Rizzi, Alberto Claudio; Brondino, Carlos Dante
Fecha de publicación:
02/2017
Editorial:
Pergamon-Elsevier Science Ltd
Revista:
Polyhedron
ISSN:
0277-5387
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
We report EPR and magnetic measurements of diaqua-(pyridine-2,6-dicarboxylato)Copper(II) together with computational calculations. This compound consists of an extended lattice of magnetically equivalent copper(II) ions in which the copper centers are linked by hydrophobic interactions such as π–π, π–metal, and Y–X…π, and hydrogen bonds involving different topologies, viz., [sbnd]Cu[sbnd]Oeq…Oeq[sbnd]Cu[sbnd], [sbnd]Cu[sbnd]Oeq…Oap[sbnd]Cu[sbnd], and [sbnd]Cu[sbnd]Oeq…O[dbnd]C[sbnd]Oeq[sbnd]Cu[sbnd]. The powder EPR spectrum shows nearly axial symmetry with non-resolved hyperfine structure with the copper nucleus, suggesting the presence of intercenter isotropic exchange interactions. Single crystal EPR experiments show a single lorentzian resonance line for all the magnetic field orientations investigated, typical of an extended exchange coupled system. Susceptibility measurements showed weakly antiferromagnetically coupled Cu(II) ions (J = −0.79 (4) cm−1). Using Anderson's exchange narrowing model for the collapse of the hyperfine structure, EPR yielded |J| = 0.6 (1) cm−1. The distinct contributions of the different chemical pathways to the experimentally determined J-value are analyzed through first principle computational calculations.
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Articulos(CCT - SANTA FE)
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - SANTA FE
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - SANTA FE
Citación
Pérez, Ana Laura; Neuman, Nicolás Ignacio; Baggio, Ricardo Fortunato; Ramos, Carlos Alberto; Dalosto, Sergio Daniel; et al.; Exchange interaction between S = 1/2 centers bridged by multiple noncovalent interactions: Contribution of the individual chemical pathways to the magnetic coupling; Pergamon-Elsevier Science Ltd; Polyhedron; 123; 2-2017; 404-410
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