A dinuclear manganese(II) complex {[Na _2(H _2O) _4Mn _2(μ-pmtz) _4(NCS) _2] ·xH _2O} _n with 5-(pyrimidyl)tetrazolato bridges involved in 1D ladder-like chains: Synthesis, X-ray structure, magnetic properties and DFT calculations

摘要

A dinuclear manganese(II) unit of the composition {[Na _2(H _2O) _4Mn _2(μ-pmtz) _4(NCS) _2]·xH _2O} _n (1·xH _2O) (x = 3 or 0.5), where pmtz = 5-(pyrimidyl)tetrazolate(1-), involved in 1D ladder-like chains mediated through pmtz bridges, was prepared and characterized by elemental analysis, FT-IR spectroscopy, simultaneous thermogravimetric (TG) and differential thermal (DTA) analyses, single crystal X-ray analysis and magnetic measurements, accompanied by DFT calculations. The magnetic data, treated with the spin Hamiltonian formalism, revealed a weak antiferromagnetic exchange mediated via the κ ~2N _1,N _7: κN _2 chelating/bridging mode of pmtz. This finding was also supported by the DFT calculations performed on the experimentally determined geometry of the dinuclear manganese(II) unit at the B3LYP/TZVP and B2PLYP/TZVP levels of theory.