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

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