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

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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

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Supplementary files

Article information


Submitted
22 Nov 2019
Accepted
07 May 2020
First published
07 May 2020

Dalton Trans., 2020, Advance Article
Article type
Paper

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, Advance Article , DOI: 10.1039/C9DT04501E

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