Synthesis, characterization and theoretical studies of ruthenium(II) complexes with the quinone functionalized polypyridine ligand, Nqphen

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dc.contributor.authorDíaz Harris, Ramiro
dc.contributor.authorFrancois, Angelica
dc.contributor.authorBarrera, Mauricio
dc.contributor.authorLoeb, Barbara
dc.date2012
dc.date.accessioned2021-04-30T16:34:20Z
dc.date.available2021-04-30T16:34:20Z
dc.description.abstractThe 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.
dc.identifier.citationPOLYHEDRON,Vol.39,59-65,2012
dc.identifier.doi10.1016/j.poly.2012.03.020
dc.identifier.urihttp://repositoriodigital.uct.cl/handle/10925/3057
dc.language.isoen
dc.publisherPERGAMON-ELSEVIER SCIENCE LTD
dc.sourcePOLYHEDRON
dc.subject.englishAcceptor ligand
dc.subject.englishQuinone
dc.subject.englishRuthenium complexes
dc.subject.englishTDDFT study
dc.titleSynthesis, characterization and theoretical studies of ruthenium(II) complexes with the quinone functionalized polypyridine ligand, Nqphen
dc.typeArticle
uct.catalogadorWOS
uct.indizacionSCI
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