6533b854fe1ef96bd12aebea
RESEARCH PRODUCT
Iron(III) bis(pyrazol-1-yl)acetate based decanuclear metallacycles: synthesis, structure, magnetic properties and DFT calculations
Małgorzata J. GajewskaChen-hsiung HungMaria JerzykiewiczAndrzej OzarowskiRadovan HerchelMatti HaukkaKrzysztof DrabentAlina Bieńkosubject
Steric effects010405 organic chemistryChemistryStereochemistryLigand010402 general chemistry01 natural sciencesMagnetic susceptibility0104 chemical sciencesInorganic ChemistryCrystallographyiron complexesIntramolecular forcemetallacyclesmedicineFerricAntiferromagnetismacetate ligandsmagnetic propertiesGround stateta116density functional theoryMagnetic interpretationmedicine.drugdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2016-10-11 | Dalton Transactions |