Mostrar el registro sencillo del ítem
Cyclic trinuclear copper(i), silver(i), and gold(i) complexes: A theoretical insight
dc.contributor.author | Caramori G.F. | |
dc.contributor.author | Piccoli R.M. | |
dc.contributor.author | Segala M. | |
dc.contributor.author | Muñoz-Castro A. | |
dc.contributor.author | Guajardo-Maturana R. | |
dc.contributor.author | Andrada D.M. | |
dc.contributor.author | Frenking G. | |
dc.date.accessioned | 2020-09-02T22:14:11Z | |
dc.date.available | 2020-09-02T22:14:11Z | |
dc.date.issued | 2015 | |
dc.identifier | 10.1039/c4dt02514h | |
dc.identifier.citation | 44, 1, 377-385 | |
dc.identifier.issn | 14779226 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12728/3912 | |
dc.description | The 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.iso | en | |
dc.publisher | Royal Society of Chemistry | |
dc.title | Cyclic trinuclear copper(i), silver(i), and gold(i) complexes: A theoretical insight | |
dc.type | Article |