Theoretical study of the magnetic exchange interaction in catena-μ-Tris[oxalato(2-)-O1,O2;O3,O4]-dicopper complex with interlocked helical chains

Graphical abstract: From electronic structure calculations on fragments to the magnetic susceptibility after resolving the magnetic topology. Research highlights: → Estimates of magnetic couplings in an extended structure with Cu bridged by oxalato. → Determination of the magnetic structure based on the calculated magnetic couplings. → Calculation of the magnetic susceptibility curve from the local magnetic couplings. - Abstract: The coupling of the spin moments has been studied in an oxalato-based 3D extended structure with Cu(II) ions as magnetic sites. The ab initio calculations reveal that two of the three different magnetic interaction paths are characterized by a strong coupling, while the third one presents weaker interaction. Based on these calculated values, the magnetic topology of the material is determined as an alternating chain with weak interchain coupling. A theoretical estimate of the temperature dependence of the magnetic susceptibility is derived from the diagonalization of the Heisenberg Hamiltonian for a multi-center magnetic model with boundary conditions. The theoretical procedure can serve as guide in an experimental determination of the magnetic coupling parameters in 3D extended structure with oxalato-bridges as found in the hexagonal layers of the bifunctional materials.