Synthesis, crystal, molecular structure and theoretical modeling of [Fe(H2O)6]L2·2H2O and [Cr0.14Mn0.86(H2O)6]L2·2H2O (L = 4-Nitro-2,5,6-trioxo-1,2,5,6-tetrahydropyridin-3-olate anion)

The crystal and molecular structures of [Fe(H2O)6]L2·2H2O and [Cr0.14Mn0.86(H2O)6]L2·2H2O (L = 4-nitro-2,5,6-trioxo-1,2,5,6-tetrahydropyridin-3-olate anion) were detected by X-ray analysis. It was shown that the above mentioned organic anion cannot replace water molecules from the coordination sphere of transition metal complexes. According to the DFT/B3LYP calculations, the low complexing ability of 4-nitro-2,5,6-trioxo-1,2,5,6-tetrahydropyridin-3-olate anion in comparison with its carbocyclic analogues is determined by the features of the electronic structure of 4-nitro-2,5,6-trioxo-1,2,5,6-tetrahydropyridin-3-olate anion.