| Autor: |
Matos CRMO; Departamento de Química Inorgânica, Universidade Federal Fluminense (UFF), Outeiro de São João Batista, s/n, Campus do Valonguinho, Centro, 24020-141, Niterói, RJ, Brazil. cmronconi@id.uff.br., S Junior HC, D'Amato DL, de Souza AS, Pinheiro S, Guedes GP, Ferreira GB, Alves OC, de Almeida FB, Garcia F, Ronconi CM |
| Jazyk: |
angličtina |
| Zdroj: |
Dalton transactions (Cambridge, England : 2003) [Dalton Trans] 2020 Nov 25; Vol. 49 (45), pp. 16359-16367. |
| DOI: |
10.1039/c9dt04501e |
| Abstrakt: |
The Cu(ii) heptanuclear complex (Cu7atac) was synthesised using the hydrated amino acid ligand 2-(5-amino-1H-1,2,4-triazol-3-yl)acetic acid (Hatac·H2O). Single crystal X-ray diffraction analysis revealed a μ3-hydroxo bridged Cu(ii) heptanuclear complex, consisting of two triangular subunits and one Cu(ii) ion as a bridge with the formula [Cu7(atac)6(μ3-OH)2(NO3)2(H2O)10](NO3)4. The magnetic behaviour of this discrete 0D complex shows strong antiferromagnetic couplings between Cu(ii) mediated by N,N bonding and an anti-anti modes of the carboxylate anion of the ligand atac-. The magnetic data were fitted considering a 3J model. To support the model used to fit the magnetic data of the Cu7atac complex, theoretical calculation methods (complete active space self-consistent field, CASSCF, density functional theory (DFT) using the UKS TPSS/Def2-TZVP//Def2-SVP level and periodic boundary conditions (PBC) using PBE/DZVP-MOLOPT-GTH) were performed to obtain the spin states, spin density map and J couplings. The theoretical results suggest that Cu7atac is a spin-frustrated complex in the ground state, in which the doublet spin state co-exists with the quartet spin state. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
|
