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Get Free Access[Mn3 O(OAc)7 (HOAc)]6 ⋅ x AcOH (x=6-9) represents a rare example of a compound containing molecular Mn18 -rings. These are formed by Mn3 (μ3 -O) subunits in which the high-spin Mn(III) centers are bridged by three pairs of acetate anions (AcO- ). An AcOH molecule coordinates to one of the Mn atoms leading to [Mn3 (μ3 -O)(μ2 -OAc)6 (AcOH)]-units, designated in short as Mn3 -units, that are interconnected by acetate anions via the other two Mn atoms to form Mn18 -rings. Magnetic measurements show weak ferromagnetic interactions between them that are suppressed in strong magnetic field. Quantum-chemical calculations on Mn3 model complexes using independently DFT and ab-initio multi reference methods (CASSCF/NEVPT2) show a correlation between the orientation of the pseudo-Jahn-Teller axes of pairs of Mn(III) magnetic centers and corresponding exchange coupling energies. Weak coupling between Mn3 -units within the Mn18 -ring allowed to simulate the magnetic susceptibility versus temperature dependence in terms of basically uncoupled magnetic moments of each Mn3 -unit within the ring.
Jascha Bandemehr, Mihail Atanasov, Shashank V. Rao, Frank Neese, Clemens Pietzonka, Sergei I. Ivlev, Florian Kraus (2023). Exchange Interactions and Magnetic Properties of a Molecular Mn18‐Ring Complex. Chemistry - A European Journal, 29(30), DOI: 10.1002/chem.202203449.
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Type
Article
Year
2023
Authors
7
Datasets
0
Total Files
0
Language
English
Journal
Chemistry - A European Journal
DOI
10.1002/chem.202203449
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