Synthesis, structural characterization, theoretical calculations and catecholase mimetic activity of manganese-Schiff base complexes

Two new MnIII complexes with potentially hexadentate N2O4 donor Schiff bases and thiocyanato ligands have been synthesized and characterized by spectroscopic techniques as well as by single crystal X-ray diffraction analysis. In solid state the complexes containing coordinated water display hydrogen bonding and π-π interactions to form dimers, and the relative stabilization energies have been estimated using DFT and AIM theory calculations. The complexes present catalytic activity for the oxidation of 3,5-di-tert-butylcatechol to 3,5-di-tert-butylquinone in presence of O2.