Issue 45, 2020

Spin-frustration with two quasi-degenerated spin states of a copper(ii) heptanuclear complex obtained from an amino acid ligand

Abstract

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)63-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 antianti 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.

Graphical abstract: Spin-frustration with two quasi-degenerated spin states of a copper(ii) heptanuclear complex obtained from an amino acid ligand

Supplementary files

Article information

Article type
Paper
Submitted
22 nov 2019
Accepted
07 máj 2020
First published
07 máj 2020

Dalton Trans., 2020,49, 16359-16367

Spin-frustration with two quasi-degenerated spin states of a copper(II) heptanuclear complex obtained from an amino acid ligand

C. R. M. O. Matos, H. C. S. Junior, D. L. D'Amato, A. S. de Souza, S. Pinheiro, G. P. Guedes, G. B. Ferreira, O. C. Alves, F. B. de Almeida, F. Garcia and C. M. Ronconi, Dalton Trans., 2020, 49, 16359 DOI: 10.1039/C9DT04501E

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