Propriedades estruturais, vibracionais, eletrônicas e ópticas do complexo Mn-DPA e suas espécies hidratadas

Abstract

The organic compost called pyridine-2,6-dicarboxylic acid (DPA) has been widely studied in several complexation processes, due to its important characteristics such as low toxicity and high biological activity. The metal:ligand proportion when the DPA is coordinated to the metal ion of Manganese is 1:2 because the ligand is tridented and coordinated by the Nitrogen atom and by the two Oxigen atoms of the carboxylic acid, resulting in a compound with the octahedral arrangement. Thus, the main objective of this study was to analyze and investigate the structural, vibrational, electronic and optical properties of this compound by means of computation calculation of low cost. Beyond that, the models were studied considering the possible different degrees of hydration for this target compound. For this, was used the DFT method associated with the hybrid function B3LYP with base 6-31G suitable for atoms from Potassium to Zinc. All the theoretical calculations were performed, in gas phase by the Gaussian 09 package, so it was evident that the use of computational calculations has great potential to aid the synthesis with highly targeted characteristics.