Effect on the aromaticity of heterocyclic ligands by coordination with ruthenium electron-withdrawing metal centers

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datacite.alternateIdentifier.citationINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,Vol.120,,2020
datacite.alternateIdentifier.doi10.1002/qua.26412
datacite.creatorSanhueza, Luis
datacite.creatorCortes Arriagada, Diego
datacite.creatorDíaz Harris, Ramiro
datacite.creatorDreyse, Paulina
datacite.creatorGarcia, Camilo
datacite.creatorGonzalez, Ivan A.
datacite.creatorLoeb, Barbara
datacite.date2020
datacite.subject.englisharomaticity
datacite.subject.englishcoordination
datacite.subject.englishheterocyclic ligands
datacite.subject.englishruthenium
datacite.subject.englishpi-stacking
datacite.titleEffect on the aromaticity of heterocyclic ligands by coordination with ruthenium electron-withdrawing metal centers
dc.date.accessioned2021-04-30T17:05:05Z
dc.date.available2021-04-30T17:05:05Z
dc.description.abstractDensity functional theory calculations of polypyridyl ruthenium complexes with polyaromatic ligands have been performed to understand the metal fragment effect on the modulation of their electronic properties and the influence on the aromatic character. The change of positions of the nitrogen atoms in the ligand structure, as well as the metal moiety, seems to influence the electronic behavior of the pi-extended structure and the aromatic character of the complexes at both the ground and excited states. In this framework, structural, electronic, and magnetic-based aromaticity indices were used to understand the aromaticity of the free and coordinated ligands. The aromaticity character of the ligands is highly influenced by the metal fragment, and the aromaticity/antiaromaticity is achieved according to both the electron-withdrawing capability of the ligand and the metal fragment. The electronic distribution observed on the aromatic ligand determines their pi-stacking ability; thus, it is proposed that the control of the pi-stacking ability is modulated according to the electronic nature of the ruthenium moiety.
dc.identifier.urihttp://repositoriodigital.uct.cl/handle/10925/3943
dc.language.isoen
dc.publisherWILEY
dc.sourceINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
oaire.resourceTypeArticle
uct.catalogadorWOS
uct.indizacionSCI
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