Synthesis, characterization and theoretical studies of ruthenium(II) complexes with the quinone functionalized polypyridine ligand, Nqphen
Date
Authors
Diaz, Ramiro
Francois, Angelica
Barrera, Mauricio
Loeb, Barbara
Francois, Angelica
Barrera, Mauricio
Loeb, Barbara
Authors
Date
Datos de publicación:
10.1016/j.poly.2012.03.020
Keywords
Acceptor ligand - Quinone - Ruthenium complexes - TDDFT study
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Abstract
The synthesis, spectral characterization. electrochemical properties and TDDFT theoretical study of the complexes [Ru(dmbpy)(2)(Nqphen)](PF6)(2) (2a) and [Ru(tmbpy)(2)(Nqphen)](PF6)(2) (2b) is reported. Nqphen is the quinone substituted acceptor ligand [3,2-a:2',3'-c]-benzo[3,4]-phenazine-11,16-quinone, dmbpy is 4,4'-dimethyl-2,2'-bipyridine and tmbpy is 4,4',5,5'-tetramethyl-2,2'-bipyridine. No major difference is observed in the spectroscopic and electrochemical properties of the complexes, reflecting that the presence of the electron withdrawing Nqphen ligand governs their behavior. Molecular orbital calculations show that the LUMO is centered on the quinonic fragment of Nqphen, while the HOMO orbital has mainly a metal character. The calculations results at TDFT level were consistent with the experimental data, and permitted their detailed interpretation. (C) 2012 Elsevier Ltd. All rights reserved.
Description
Keywords
Acceptor ligand , Quinone , Ruthenium complexes , TDDFT study
Citation
10.1016/j.poly.2012.03.020