Repozytorium
Wyszukaj
Kolekcje
Inne
Iron(III) bis(pyrazol-1-yl)acetate based decanuclear metallacycles : synthesis, structure, magnetic properties and DFT calculations.
Autorzy
Rok wydania
2016
Czasopismo
Numer woluminu
45
Strony
15089-15096
DOI
10.1039/C6DT02333A
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
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.
Adres publiczny
http://dx.doi.org/10.1039/C6DT02333A
Strona internetowa wydawcy
Podobne publikacje
A novel rhenium(III) complex with bis(pyrazol-1-yl)methane: X-ray structure and DFT calculations for [ReCl3(bpzm)(PPh3)].
Machura Barbara, Penczek R., Kruszyński Rafał, Kłak Julia, Mroziński Jerzy, Kusz Joachim
Novel dioxorhenium complex with bis(3,5-dimethypyrazol-1-yl)methane ligand-synthesis, spectroscopic characterization, X-ray structure and DFT calculations.
Machura Barbara, Kruszyński Rafał, Penczek R., Mroziński Jerzy, Kusz Joachim