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

• Autor(a) principal: Silva,Everton T. da
• Data de Publicação: 2016
• Outros Autores: Casellato,Annelise, Machado,Sérgio de P.
• Tipo de documento: Artigo
• Idioma: por
• Título da fonte: Química Nova (Online)
• Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422016000400437
• topic: catechol oxidase; complexes of manganese; DFT

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.