Mostrar el registro sencillo del ítem
dc.contributor.author
Castro, Maria Ana
dc.contributor.author
Roitberg, Esteban Gabriel
dc.contributor.author
Cukiernik, Fabio Daniel
dc.date.available
2016-10-26T14:40:57Z
dc.date.issued
2013-04-29
dc.identifier.citation
Castro, Maria Ana; Roitberg, Esteban Gabriel; Cukiernik, Fabio Daniel; Electronic Delocalization in Coordination Polymers Based on Bimetallic Carboxylates; American Chemical Society; Journal of Chemical Theory and Computation; 9; 6; 29-4-2013; 2609-2616
dc.identifier.issn
1549-9626
dc.identifier.uri
http://hdl.handle.net/11336/7802
dc.description.abstract
Computational methods (DFT at the B3LYP, PBE0 and m06 levels, MO fragments decomposition, and the broken symmetry approach) have been used to evaluate the influence of the bridging ligand (BL) on the extent of electron delocalization in coordination polymers based on diruthenium tetracarboxylates. The efficiency of three different nitrogenated axial ligands, namely pyrazine (pz), phenazine (phz), and tetrazine (tz), to mediate electron coupling between Ru2(II,II) or Ru2(II,III) centers has been estimated through four different parameters: calculated Ru-N distances, HOMO-LUMO gaps, HOMO and LUMO compositions, and magnetic coupling constants J. All these parameters pointed toward a coordination polymer based on Ru2(II,II) centers axially linked by tetrazine being the best candidate for exhibiting electron delocalization through the Ru2−BL framework. Such a compound has been synthesized and characterized; its vis-NIR spectrum exhibited the predicted features, mainly an intense low-energy MLCT band, assigned to the expected Ru2(II,II) - tz process associated with electron delocalization.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Coordination Polymers
dc.subject
Electronic Delocalization
dc.subject
Diruthenium Carboxylates
dc.subject
Tetrazine
dc.subject
Broken Symmetry
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Electronic Delocalization in Coordination Polymers Based on Bimetallic Carboxylates
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2016-10-25T19:29:13Z
dc.journal.volume
9
dc.journal.number
6
dc.journal.pagination
2609-2616
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Washington
dc.description.fil
Fil: Castro, Maria Ana. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de Los Materiales, Medioambiente y Energía; Argentina. Universidad de Buenos Aires; Argentina
dc.description.fil
Fil: Roitberg, Esteban Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Astronomía y Física del Espacio(i); Argentina. University Of Florida; Estados Unidos
dc.description.fil
Fil: Cukiernik, Fabio Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de Los Materiales, Medioambiente y Energía; Argentina. University Of Florida; Estados Unidos
dc.journal.title
Journal of Chemical Theory and Computation
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://dx.doi.org/10.1021/ct400179t
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/ct400179t
Archivos asociados