A dinuclear copper(II) complex of formula [{Cu(bipy)(bzt)(OH2)}2(µ-ox)] (1) (where bipy = 2,20-bipyridine, bzt = benzoate and ox = oxalate) was synthesised and characterised by diffractometric (powder and single-crystal XRD) and thermogravimetric (TG/DTG) analyses, spectroscopic techniques (IR, Raman, electron paramagnetic resonance spectroscopy (EPR) and electronic spectroscopy), magnetic measurements and density functional theory (DFT) calculations. The analysis of the crystal structure revealed that the oxalate ligand is in bis(bidentate) coordination mode between two copper(II) centres. The other four positions of the coordination environment of the copper(II) ion are occupied by one water molecule, a bidentate bipy and a monodentate bzt ligand. An inversion centre located on the ox ligand generates the other half of the dinuclear complex. Intermolecular hydrogen bonds and π-π interactions are responsible for the organisation of the molecules in the solid state. Molar magnetic susceptibility and field dependence magnetisation studies evidenced a weak intramolecular–ferromagnetic interaction (J = +2.9 cm–1) between the metal ions. The sign and magnitude of the calculated J value by density functional theory (DFT) are in agreement with the experimental data.

An oxalate-bridged copper(II) complex combining monodentate benzoate, 2,20-bipyridine and aqua ligands: Synthesis, crystal structure and investigation of magnetic properties / Santana F.S.; Briganti M.; Allao Cassaro R.A.; Totti F.; Ribeiro R.R.; Hughes D.L.; Nunes G.G.; Reis D.M.. - In: MOLECULES. - ISSN 1420-3049. - STAMPA. - 25:(2020), pp. 1898-1915. [10.3390/molecules25081898]

An oxalate-bridged copper(II) complex combining monodentate benzoate, 2,20-bipyridine and aqua ligands: Synthesis, crystal structure and investigation of magnetic properties

Briganti M.;Totti F.
Supervision
;
2020

Abstract

A dinuclear copper(II) complex of formula [{Cu(bipy)(bzt)(OH2)}2(µ-ox)] (1) (where bipy = 2,20-bipyridine, bzt = benzoate and ox = oxalate) was synthesised and characterised by diffractometric (powder and single-crystal XRD) and thermogravimetric (TG/DTG) analyses, spectroscopic techniques (IR, Raman, electron paramagnetic resonance spectroscopy (EPR) and electronic spectroscopy), magnetic measurements and density functional theory (DFT) calculations. The analysis of the crystal structure revealed that the oxalate ligand is in bis(bidentate) coordination mode between two copper(II) centres. The other four positions of the coordination environment of the copper(II) ion are occupied by one water molecule, a bidentate bipy and a monodentate bzt ligand. An inversion centre located on the ox ligand generates the other half of the dinuclear complex. Intermolecular hydrogen bonds and π-π interactions are responsible for the organisation of the molecules in the solid state. Molar magnetic susceptibility and field dependence magnetisation studies evidenced a weak intramolecular–ferromagnetic interaction (J = +2.9 cm–1) between the metal ions. The sign and magnitude of the calculated J value by density functional theory (DFT) are in agreement with the experimental data.
2020
25
1898
1915
Santana F.S.; Briganti M.; Allao Cassaro R.A.; Totti F.; Ribeiro R.R.; Hughes D.L.; Nunes G.G.; Reis D.M.
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Utilizza questo identificatore per citare o creare un link a questa risorsa: https://hdl.handle.net/2158/1192389
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