Caramori, Giovanni F.Piccoli, Rafael M.Segala, MaximilianoMuñoz-Castro, AlvaroGuajardo-Maturana, RaulAndrada, Diego M.Frenking, Gernot2023-08-162023-08-162015-01Dalton Transactions Volume 44, Issue 1, Pages 377 - 3857 January 20151477-9226https://repositorio.unab.cl/xmlui/handle/ria/52545Indexación: ScopusThe 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.enComplexMetal-Organic Frameworks3-Chloro-2,5,6-TrimethylbenzoateArtículoAttribution 3.0 Unported (CC BY 3.0)10.1039/c4dt02514h