THEORETICAL STUDY OF THE BINUCLEAR COMPLEXES OF MANGANESE (II) WITH LIGAND 2-HYDROXYBENZYLGLYCINE, POSSIBLES MIMICS FOR CATECHOL OXIDASE

This work applies the Density Functional Theory (DFT) to study binuclear complexes of Mn²⁺ with the ligand 2-hydroxibenzilglycine and its substituted derivatives. The results showed the isomer 2 with multiplicity 11-ete as the most stable between all the structures and multiplicities obtained. Then, the most stable complex with the -OCH₃, -Br, -Cl and -NO₂ substituents were analyzed. Finally, the absolute hardness and the percentage of LUMO orbital participation for the substituted complexes were evaluated. Among them, the complexes with -NO₂, -H, -Br groups were more likely to play the catalytic activity, respectively.

Keywords:
catechol oxidase; complexes of manganese; DFT