Manganese(IV) complex with a polydentate Schiff base ligand: synthesis, crystal structure, TDDFT calculation, electronic absorption and EPR spectral study.

A six-coordinate Mn(IV) complex, [Mn(H2L)2] (1) [H4L = 2-methoxy-6-(tris(hydroxymethyl)methyliminomethyl)phenol], was synthesized and characterized by elemental analysis, single-crystal X-ray crystallography, FTIR, UV–Vis electronic absorption, and EPR spectroscopy. The single-crystal structural determination reveals that the complex crystallizes in tetragonal space groupP41212 and the tridentate Schiff base ligands are arranged inmerconfiguration chelating manganese, which exhibits as slightly distorted octahedral coordination sphere with a N2O4chromophore. Weak hydrogen bonding interactions of uncoordinated hydroxyl groups result in a 2-D supramolecular structure. The UV–Vis electronic absorption and IR spectral data of1have been compared with the results obtained by employing DFT and time-dependent density functional theory calculation using B3LYP, B3PW91, and MPW1PW91 functionals, with 6-31G (d-p) and LanL2MB basis sets. The results of these calculations are functional-dependent and, among those used, B3PW91 proved to better reproduce the experimental results. [ABSTRACT FROM AUTHOR]