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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 Ru 2 (II,II) or Ru 2 (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 Ru 2 (II,II) centers axially linked by tetrazine being the best candidate for exhibiting electron delocalization through the Ru 2 -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 Ru 2 (II,II) → tz process associated with electron delocalization. © 2013 American Chemical Society.

Registro:

Documento: Artículo
Título:Electronic delocalization in coordination polymers based on bimetallic carboxylates
Autor:Castro, M.A.; Roitberg, A.E.; Cukiernik, F.D.
Filiación:INQUIMAE, Departamento de Química Inorgánica, Analítica y Química Física, Ciudad Universitaria, C1428EHA Buenos Aires, Argentina
Quantum Theory Project, University of Florida, Gainesville, FL 32611, United States
Año:2013
Volumen:9
Número:6
Página de inicio:2609
Página de fin:2616
DOI: http://dx.doi.org/10.1021/ct400179t
Título revista:Journal of Chemical Theory and Computation
Título revista abreviado:J. Chem. Theory Comput.
ISSN:15499618
CODEN:JCTCC
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15499618_v9_n6_p2609_Castro

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Citas:

---------- APA ----------
Castro, M.A., Roitberg, A.E. & Cukiernik, F.D. (2013) . Electronic delocalization in coordination polymers based on bimetallic carboxylates. Journal of Chemical Theory and Computation, 9(6), 2609-2616.
http://dx.doi.org/10.1021/ct400179t
---------- CHICAGO ----------
Castro, M.A., Roitberg, A.E., Cukiernik, F.D. "Electronic delocalization in coordination polymers based on bimetallic carboxylates" . Journal of Chemical Theory and Computation 9, no. 6 (2013) : 2609-2616.
http://dx.doi.org/10.1021/ct400179t
---------- MLA ----------
Castro, M.A., Roitberg, A.E., Cukiernik, F.D. "Electronic delocalization in coordination polymers based on bimetallic carboxylates" . Journal of Chemical Theory and Computation, vol. 9, no. 6, 2013, pp. 2609-2616.
http://dx.doi.org/10.1021/ct400179t
---------- VANCOUVER ----------
Castro, M.A., Roitberg, A.E., Cukiernik, F.D. Electronic delocalization in coordination polymers based on bimetallic carboxylates. J. Chem. Theory Comput. 2013;9(6):2609-2616.
http://dx.doi.org/10.1021/ct400179t