Quantum chemical modeling in the system polyvinylpyrrolidone—cation of the dinitrosyl iron complex

The structures of a number of the products for the reaction of the NO donor (cation of the dinitrosyl iron complex [Fe(SC(NH2)2)2(NO)2] • Cl•H2O) with poly-N-vinylpyrrolidone in water were studied using the density functional method and QTAIM analysis. The quantum chemical calculations of the basic geometric and energy parameters of the formed compounds were performed. The expected forms of existence of this system in aqueous solutions were described on the basis of the obtained results. The retention of the NO-donor activity in the formed polymeric structures is related to the preservation of the Fe(NO)2 fragment in them.