Estudo teórico de complexos binucleares de manganês(II) com o ligante 2-hidroxibenzilglicina, possíveis miméticos para a catecol oxidase

Abstract

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