Estudo das propriedades de agregados supramoleculares contendo metais de transição

Abstract

The study of aggregation reactions in self-assembled systems is of great scientific interest due to the wide range of applications which such resulting columns can play. Herein, we had the objective of investigating the general properties of supramolecular columns formed coordination complexes which contain platinum, palladium and zinc. This investigation was carried through the semiempirical method PM7. The investigated supramolecular aggregates were optimized, and their optimized geometries were subjected to thermochemical calculations. In this sense we could probe the influences of metals and ligands onto the general mechanisms and columnar properties, once were herein used two different ligands. The two ligands were 2,6-bis(1H-1,2,4-triazole-5il)pyridine and oligophenyleneethynediyl (OPE) pyridine derivatives. COSMO solvation model-based calculations in water and methylcyclohexane (MCH) were performed in order to evaluate solvents effects on dimerization Gibbs energies of the studied systems.