Electronic delocalization in coordination polymers based on bimetallic carboxylates

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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. T...

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Autor principal: Castro, M.A
Otros Autores: Roitberg, A.E, Cukiernik, F.D
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: 2013
Acceso en línea:Registro en Scopus
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100 1 |a Castro, M.A. 
245 1 0 |a Electronic delocalization in coordination polymers based on bimetallic carboxylates 
260 |c 2013 
270 1 0 |m Roitberg, A.E.; Quantum Theory Project, University of Florida, Gainesville, FL 32611, United States; email: roitberg@ufl.edu 
506 |2 openaire  |e Política editorial 
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520 3 |a 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.  |l eng 
593 |a INQUIMAE, Departamento de Química Inorgánica, Analítica y Química Física, Ciudad Universitaria, C1428EHA Buenos Aires, Argentina 
593 |a Quantum Theory Project, University of Florida, Gainesville, FL 32611, United States 
700 1 |a Roitberg, A.E. 
700 1 |a Cukiernik, F.D. 
773 0 |d 2013  |g v. 9  |h pp. 2609-2616  |k n. 6  |p J. Chem. Theory Comput.  |x 15499618  |t Journal of Chemical Theory and Computation 
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856 4 0 |u https://doi.org/10.1021/ct400179t  |y DOI 
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