Quantum chemical modeling of the stability of reduced forms of Roussin’s red esters. Effect of the nature of the ligand

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The reduced forms of Roussin’s red esters [Fe2(μ-RS)2(NO)4]n− (n = 1, 2; R = Ph, Pr) and their possible decomposition products were studied by quantum chemical calculations. The energy diagram of the processes that occur in a dichloromethane solution was constructed. According to this diagram, the monoanions are much more stable than the corresponding dianions. Possible dissociation paths of the dianions in solution were proposed. The anions with the propyl ligand are more stable than the anions with the phenyl ligand.