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dc.contributor.authorCaramori G.F.
dc.contributor.authorPiccoli R.M.
dc.contributor.authorSegala M.
dc.contributor.authorMuñoz-Castro A.
dc.contributor.authorGuajardo-Maturana R.
dc.contributor.authorAndrada D.M.
dc.contributor.authorFrenking G.
dc.date.accessioned2020-09-02T22:14:11Z
dc.date.available2020-09-02T22:14:11Z
dc.date.issued2015
dc.identifier10.1039/c4dt02514h
dc.identifier.citation44, 1, 377-385
dc.identifier.issn14779226
dc.identifier.urihttps://hdl.handle.net/20.500.12728/3912
dc.descriptionThe 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.
dc.language.isoen
dc.publisherRoyal Society of Chemistry
dc.titleCyclic trinuclear copper(i), silver(i), and gold(i) complexes: A theoretical insight
dc.typeArticle


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