Simões, Tatiana Renata GomesPim, Walace D. doMetz, Karina CarlaRibeiro, Marcos AntônioValente, Daniel de Castro AraújoCardozo, Thiago MessiasPinheiro, Carlos BasílioPedroso, Emerson FernandesHorta, Bruno Araújo CautieroPereira, Cynthia Lopes MartinsSouza, Gilmar Pereira deStumpf, Humberto Osório2021-12-132021-12-132020SIMÕES, T. R. G. et al. Dinuclear copper(II) complexes containing oxamate and blocking ligands: crystal structure, magnetic properties and DFT calculations. New Journal of Chemistry, v. 6, p. 2597-2608, 2020. Disponível em: <https://pubs.rsc.org/en/content/articlelanding/2020/nj/c9nj05584c>. Acesso em: 10 jun. 2021.1369-9261http://www.repositorio.ufop.br/jspui/handle/123456789/14212Three dinuclear copper(II) complexes containing oxamate-based ligands with the chemical formula [Cu(opba)Cu(dap)(H2O)]H2O (1), [Cu(opba)Cu(dap-OH)(H2O)]1.5H2O (2), and [Cu(opba)Cu(en)(H2O)]·4H2O (3) in which opba = o-phenylenebis(oxamato), dap = 1,3- diaminopropane, dap-OH = 2-hydroxy-1,3-diaminopropane and en = ethylenediamine have been synthesized and their crystal structures have been determined by single-crystal X-ray diffraction. The molecular structures of 1-3 consist of neutral dicopper(II) complexes obtained by the "complex as ligand" strategy, in which each [Cu(opba]2‒ fragment acts as a bidentate ligand towards the copper(II) ion bonded to the amine capping ligands (dap, dap OH and en) and the two other carbonyl groups are uncoordinated. Variable-temperature magnetic susceptibility measurements of 1-3 in the temperature range of 4-300 K reveal a strong antiferromagnetic coupling between the metal centers through the oxamate bridge with J = −183.5 cm−1 (1); J = −195.8cm−1 (2), and J = −195.6 cm−1 (3). The fit of the variable-temperature magnetic susceptibility data of 3 revealed that coupling CuIICuII···CuIICuII between the dinuclear entities is very weak. In all cases, the Hamiltonian used was H = −JS1·S2. DFT calculations based on the broken-symmetry formalism were used to provide further insight and an explanation for the reported behavior.en-USrestritoMolecular magnetismSupramolecular chemistryArtigo publicado em periodicohttps://pubs.rsc.org/en/content/articlelanding/2020/nj/c9nj05584chttps://doi.org/10.1039/C9NJ05584C