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Mononuclear and dinuclear iron(III) compounds withβ-diketonate ligands: Synthesis, magnetic behavior and DFT calculations

Authors
Journal
Solid State Sciences
1293-2558
Publisher
Elsevier
Volume
18
Identifiers
DOI: 10.1016/j.solidstatesciences.2012.12.014
Keywords
  • Fe(Iii) Compounds
  • Molecular Magnetism
  • β-Diketonate Ligand
  • Dft Calculations
Disciplines
  • Physics

Abstract

Abstract The synthesis, crystal structure, magnetic properties and DFT calculations of two low-nuclearity Fe(III) compounds based on β-diketonate ligand, [Fe(OMe)(BTA)2]2 (1) and Fe(BTA)3 (2) (BTA = 4,4,4-trifluoro-1-phenyl-2,4-butanedione) are reported. Compound (1) is a molecular dimer in which Fe(III) ions are coordinated to two BTA ligands and bridged by two methoxide anions, while compound (2) is a trischelated Fe(III) monomer. Magnetic measurements revealed antiferromagnetic interactions in both compounds. In (1) the magnetic coupling is intramolecular, whereas in (2) it occurs via intermolecular interactions as a result of π–π stacking between the phenyl rings. DFT calculations using the broken symmetry approach were carried out to obtain the theoretical coupling constant value for both compounds and to rationalize the pathway for magnetic interactions in (2).

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