Quantum chemical approaches to the study of Fe—S bond in Roussin’s red esters: replacement of functional ligands by glutathione

Resumo

Density functional quantum chemical calculations of Roussin’s red esters with phenyl [Fe₂(SPh)₂(NO)₄] and ortho-aminophenyl [Fe₂(SC₆H₄NH₂)₂(NO)₄] ligands, as well as products of partial and complete replacement of functional ligands by glutathione were carried out. Main characteristics of the Fe—S bonds in these compounds were estimated within the framework of the NBO approach and the AIM theory. The possibility for ligand substitution reactions to occur was demonstrated. A possible mechanism of these processes is proposed.