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

A nitrosyl iron complex with 3.4-dichlorothiophenolyl ligands: synthesis, structures and its reactions with targets – carriers of nitrogen oxide (NO) in vivo

“…That is, the presence of these two bands indicates that complex 1 has a binuclear structure and is nitrosyl since the transition π(Fe–NO) → π*(Fe–NO) (490 nm) also contributes to this band of the spectrum. The absence of these bands means that complex 1 in DMSO solution decomposed into mononuclear intermediates, as was suggested by us earlier 16,54 for Roussin's esters in DMSO solution. Besides there are no bands in the region of 360–400 nm in the theoretical spectrum, which also indicates that the complex undergoes further transformations in DMSO.…”