Quantum chemical modeling of possible reactions of mononuclear iron nitrosyl complex [Fe(SC(NH2)2)2(NO)2]Cl•H2O in an aqueous solution

Abstract

Possible reactions of the mononuclear iron nitrosyl complex [Fe(SC(NH₂)₂)₂(NO)₂]Сl•H₂O in an aqueous solution were studied using quantum chemical modeling. The electronic structures of the possible intermediates were examined by the NBO and AIM methods. The substitution of the thio ligand in the iron—sulfur nitrosyl complex by a water molecule and the formation of dimeric intermediate complexes were found to facilitate the NO-donation process.