Quantum-chemical modeling of possible reactions of Roussin’s red esters with aryl ligands in DMSO solution

Resumo

Possible reactions of Roussin’s red esters [Fe₂(μ-SC₆H₄R)₂(NO)₄], where R = H, o-NH₂, m-NO₂, m-OH, or m-NH₂, in DMSO solution were investigated by quantum chemical modeling. It was shown that in these systems, numerous reactions can occur, including NO donation, ligand substitution, and decomposition into mononuclear iron nitrosyl complexes. The resulting compounds are also NO donors.