title: Iron(iii) bis(pyrazol-1-yl)acetate based decanuclear metallacycles: synthesis, structure, magnetic properties and DFT calculations.
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)10(μ2-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.
authors.affiliation: Institute of Chemistry, Academia Sinica, Nankang, Taipei 105, Taiwan. chhung@gate.sinica.edu.tw.
authors.forename: Małgorzata J
authors.initials: MJ
authors.lastname: Gajewska
authors.affiliation: Faculty of Chemistry, Wrocław University, F. Joliot-Curie 14, 50-383 Wrocław, Poland.
authors.forename: Alina
authors.initials: A
authors.lastname: Bieńko
authors.affiliation: Regional Centre of Advanced Technologies and Materials & Department of Inorganic Chemistry, Faculty of Science, Palacký University, 17. listopadu 12, 771 46 Olomouc, Czech Republic. radovan.herchel@upol.cz.
authors.forename: Radovan
authors.identifier: http://orcid.org/0000-0001-8262-4666
authors.initials: R
authors.lastname: Herchel
authors.affiliation: Department of Chemistry, FI-40014 University of Jyväskylä, Finland.
authors.forename: Matti
authors.initials: M
authors.lastname: Haukka
authors.affiliation: Faculty of Chemistry, Wrocław University, F. Joliot-Curie 14, 50-383 Wrocław, Poland.
authors.forename: Maria
authors.initials: M
authors.lastname: Jerzykiewicz
authors.affiliation: National High Magnetic Field Laboratory, Florida State University, Tallahassee, FL 32310, USA.
authors.forename: Andrzej
authors.initials: A
authors.lastname: Ożarowski
authors.affiliation: Faculty of Chemistry, Wrocław University, F. Joliot-Curie 14, 50-383 Wrocław, Poland.
authors.forename: Krzysztof
authors.initials: K
authors.lastname: Drabent
authors.affiliation: Institute of Chemistry, Academia Sinica, Nankang, Taipei 105, Taiwan. chhung@gate.sinica.edu.tw.
authors.forename: Chen-Hsiung
authors.initials: CH
authors.lastname: Hung