Estudo da Estrutura Eletrônica do RuCl2 e RuCl3 em Solução Aquosa Utilizando Dinâmica Molecular de Car-Parrinello

Abstract

Recently, ruthenium compounds have attracted enormous interest from researchers due to its potential use in anticancer therapy and because they are widely used as catalysts in the synthesis of pharmaceuticals and industrially important substances. The RuCl2 and RuCl3 salts are, usually, the starting reagents in the synthesis of these complexes. In this sense, the aim of this dissertation was to study, theoretically, the structure of aqueous solvation of the RuCl2 and RuCl3 using the Car-Parrinello molecular dynamics with exchange-correlation functional PBE and the Vanderbilt ultrasoft pseudopotentials. The temperatures of the systems were maintained around 300 K using the Nosé-Hoover thermostat. The calculation results showed that there exist strong interactions between the salts and the water molecules. One can note that the RuCl2 complex interacts strongly with 4 water molecules forming a stable octahedral structure. However, the RuCl3 complex interacts strongly with only 3 water molecules forming also a stable octahedral structure. The effects of aqueous solvent on the geometrical parameters of the salts were also investigated.