A dinuclear manganese(II) complex {[Na2(H2O)4Mn2(μ-pmtz)4(NCS)2]•χH2O)n with 5-(pyrimidyl)tetrazolato bridges involved in 1D ladder-like chains: Synthesis, X-ray structure, magnetic properties and DFT calculations

A dinuclear manganese(II) unit of the composition {[Na-2(H2O)(4)Mn-2(mu-pmtz)(4)(NCS)(2)]center dot chi H2O)(n) (1 center dot chi H2O) (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 kappa N-2(1),N-7:kappa N-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. (c) 2012 Elsevier Ltd. All rights reserved.