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dc.contributor.author
Pérez, Ana Laura

dc.contributor.author
Neuman, Nicolás Ignacio

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Baggio, Ricardo Fortunato

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Ramos, Carlos A.
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Dalosto, Sergio Daniel

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Rizzi, Alberto Claudio

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Brondino, Carlos Dante

dc.date.available
2019-06-21T02:34:21Z
dc.date.issued
2017-02
dc.identifier.citation
Pérez, Ana Laura; Neuman, Nicolás Ignacio; Baggio, Ricardo Fortunato; Ramos, Carlos A.; 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
dc.identifier.issn
0277-5387
dc.identifier.uri
http://hdl.handle.net/11336/78628
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Pergamon-Elsevier Science Ltd

dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Computational Calculation
dc.subject
Copper Complex
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Epr
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Noncovalent Interaction
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Superexchange
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Otras Ciencias Químicas

dc.subject.classification
Ciencias Químicas

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CIENCIAS NATURALES Y EXACTAS

dc.title
Exchange interaction between S = 1/2 centers bridged by multiple noncovalent interactions: Contribution of the individual chemical pathways to the magnetic coupling
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2019-06-19T16:54:57Z
dc.journal.volume
123
dc.journal.pagination
404-410
dc.journal.pais
Estados Unidos

dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Pérez, Ana Laura. Universidad Nacional del Litoral; Argentina
dc.description.fil
Fil: Neuman, Nicolás Ignacio. Universidad Nacional del Litoral; Argentina
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Fil: Baggio, Ricardo Fortunato. Comisión Nacional de Energía Atómica; Argentina
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Fil: Ramos, Carlos A.. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina
dc.description.fil
Fil: Dalosto, Sergio Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina
dc.description.fil
Fil: Rizzi, Alberto Claudio. Universidad Nacional del Litoral; Argentina
dc.description.fil
Fil: Brondino, Carlos Dante. Universidad Nacional del Litoral; Argentina
dc.journal.title
Polyhedron

dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.poly.2016.12.018
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