Cyclic trinuclear copper(i), silver(i), and gold(i) complexes: A theoretical insight

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dc.contributor.authorCaramori, Giovanni F.
dc.contributor.authorPiccoli, Rafael M.
dc.contributor.authorSegala, Maximiliano
dc.contributor.authorMuñoz-Castro, Alvaro
dc.contributor.authorGuajardo-Maturana, Raul
dc.contributor.authorAndrada, Diego M.
dc.contributor.authorFrenking, Gernot
dc.date.accessioned2023-08-16T14:49:08Z
dc.date.available2023-08-16T14:49:08Z
dc.date.issued2015-01
dc.descriptionIndexación: Scopuses
dc.description.abstractThe metal-ligand, M-L, bonding situation in cyclic trinuclear complexes, CTCs, of copper(i), silver(i), and gold(i) was investigated in terms of the energy decomposition analysis (EDA-NOCV) and natural bond orbitals (NBOs). The anisotropy of the induced current density (ACID) and magnetic response were employed to evaluate the effect of electronic conjugation and metal-metal interactions in CTCs. The EDA-NOCV results show that the M-L bonding is stronger in gold(i) than in copper(i) or silver(i) complexes. Au+-L bonds present an elevated covalent character when compared with Cu+-L and Ag+-L bonds. The NBO analysis confirms the elevated covalent character observed for Au+-L bonds, indicating that the ligand-metal donation, L → M, and the metal-ligand back-donation, M → L, are more stabilizing in gold(i) than in copper(i) or silver(i) complexes. Both ACID and the magnetic response calculations reveal that there are cyclic conjugations in the ligands and a strong diatropic ring current indicating the presence of aromaticity. However, there is no through-bond M-L conjugation between the ligands and the metallic centers, as indicated by the absence of a continuous anisotropy boundary surface involving M-L bonds. This journal is © The Royal Society of Chemistry 2015.es
dc.description.urihttps://pubs.rsc.org/en/content/articlelanding/2015/DT/C4DT02514H
dc.identifier.citationDalton Transactions Volume 44, Issue 1, Pages 377 - 3857 January 2015es
dc.identifier.doi10.1039/c4dt02514h
dc.identifier.issn1477-9226
dc.identifier.urihttps://repositorio.unab.cl/xmlui/handle/ria/52545
dc.language.isoenes
dc.publisherRoyal Society of Chemistryes
dc.rights.licenseAttribution 3.0 Unported (CC BY 3.0)
dc.rights.urihttps://creativecommons.org/licenses/by/3.0/
dc.subjectComplexes
dc.subjectMetal-Organic Frameworkses
dc.subject3-Chloro-2,5,6-Trimethylbenzoatees
dc.titleCyclic trinuclear copper(i), silver(i), and gold(i) complexes: A theoretical insightes
dc.typeArtículoes
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