Estudio teórico de propiedades fisicoquímicas y energéticas de compuestos liberadores de monóxido de Carbono (Corms) Corm-s1, Corm-s2 y sus homólogos con Rutenio

Abstract

A study based on computational chemistry is presented from theoretical calculations of the functional theory of density (DFT) where the electronic and energetic structure of the CORM-S1, CORM-S2, CORM (Ru) -S1 and CORM (Ru) -S2 to understand the chemistry of the M-CO bond and provide useful information on the energy release of CO in biological systems. The results of this study showed that the ligand exchange reaction energies are endothermic when the CORMs interact with NO, and therefore, the interaction between the NO molecules and the CORMs molecules studied are not thermodynamically favorable. On the other hand, the reaction energy is highly exothermic when the CORMs interact with the ligands present in biological fluids, especially HPO42-. It should be noted that there is a small tendency of the complexes with the metallic center of Ru to present more stability which may explain their difficulty in releasing Ru against light.