Synthesis, structural and DFT interpretation of a Schiff base assisted Mn(III) derivative

A mononuclear MnIII derivative, [Mn(L)(SCN)(H2O)] (1) [where H2L = N,N′-bis(salicyaldehydene)-1,3-diaminopropan-2-ol] has been synthesized and systematically characterized. In 1, the central MnIII ion is linked to the NNOO donor atoms of the potentially binucleating precursor L2− and additionally coordinates one water molecule and the pseudohalide SCN−, thus yielding a distorted octahedral geometry. The UV–Vis spectra of 1 shows an intense band corresponding to a 5T2g − 5Eg transition at 545 nm; thus presuming the octahedral geometry around the Mn ion. The solid and solution EPR spectra of 1 have been simulated with an HP 53150A microwave frequency counter which has confirmed the +3 oxidation state of the metal ion. We have also conducted a DFT computational study which has confirmed that compound 1 self assembles into a two-dimensional network via O‒H⋯O, π–π, and unconventional C‒H … π(SCN) interactions involving the π-system of the thiocyanate. The room temperature magnetic susceptibility of compound 1 has yielded an effective magnetic moment (μeff) value of 4.96 B.M.