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Issue 38, 2016
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Iron(III) bis(pyrazol-1-yl)acetate based decanuclear metallacycles: synthesis, structure, magnetic properties and DFT calculations

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Abstract

The synthesis, structural aspects, magnetic interpretation and theoretical rationalizations for a new member of the ferric wheel family, a decanuclear iron(III) complex with the formula [Fe10(bdtbpza)102-OCH3)20] (1), featuring the N,N,O tridentate bis(3,5-di-tert-butylpyrazol-1-yl)acetate ligand, are reported. The influence of the steric effect on both the core geometry and coordination mode is observed. Temperature dependent (2.0–300 K range) magnetic susceptibility studies carried out on complexes 1 established unequivocally antiferromagnetic (AF) interactions between high-spin iron(III) centers (S = 5/2), leading to a ground state S = 0. The mechanism of AF intramolecular coupling was proved using a broken-symmetry approach within the density functional method at the B3LYP/def2-TZVP(-f)/def2-SVP level of theory.

Graphical abstract: Iron(iii) bis(pyrazol-1-yl)acetate based decanuclear metallacycles: synthesis, structure, magnetic properties and DFT calculations

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Publication details

The article was received on 12 Jun 2016, accepted on 12 Aug 2016 and first published on 12 Aug 2016


Article type: Paper
DOI: 10.1039/C6DT02333A
Citation: Dalton Trans., 2016,45, 15089-15096
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    Iron(III) bis(pyrazol-1-yl)acetate based decanuclear metallacycles: synthesis, structure, magnetic properties and DFT calculations

    M. J. Gajewska, A. Bieńko, R. Herchel, M. Haukka, M. Jerzykiewicz, A. Ożarowski, K. Drabent and C. Hung, Dalton Trans., 2016, 45, 15089
    DOI: 10.1039/C6DT02333A

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