Redox reactions of cationic nitrosyl iron complexes with thiourea and its aliphatic derivatives: The experiment and DFT investigation

Redox reactions of cationic nitrosyl iron complexes with thiourea and its aliphatic derivatives have been studied using cyclic voltammetry technique and DFT investigation. Experimental values of the redox potentials have been determined and compared with results of DFT calculations. Using quantum-chemical modeling, structures of the forming reduced and oxidized forms have been obtained and their electronic structures have been studied. The redox processes in these systems were shown to be complicated and accompanied by the complexes decomposition. It is very important for understanding of their reactivity.