Complexo metálico de rutênio com capacidade de liberação de óxido nítrico: uma investigação computacional

Abstract

The challenge in the chemical study of nitric oxide (NO) is to seek to understand the nature of the M-NO bond in the complexes presented and to develop compounds that can act as donors for this molecule, since it is responsible for a wide range of physiological processes. At this point, the objective of the work is to test the B3LYP, BP86 and PBE1PBE methods together with the SDD and LANL2DZ bases in the study of the reactivity of the compounds trans-[RuNO(byp)2epii]n+ and trans-[RuNO(byp)2iso]n+ where epii = epiisopiloturin and iso = isoniazid and the n can be from +1 to +3, and the /base method, which we call the model here, is calculated at the DFT (Density Functional Theory) level of theory. All optimizations were made using the GAUSSIAN 09 program package. NBO calculations were also implemented using tools present in GAUSSIAN 09. Thus, relative energy data (zero-point Energies) and the main structural parameters were compared, in order to define the best model to treat this type of compound. The calculations involving NBO were to verify the existing donations and back-donations between the ligand/metal and metal/NO, in order to investigate the M-NO interaction and, thus, define which complex has the best NO release capacity. For the trans-[RuNO(byp)2epii]n+ it was B3LYP/SDD and for the trans-[RuNO(byp)2iso]n+ complex it was BP86/SDD. And the complex in which isoniazid was present demonstrated a greater capacity to release NO.