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

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Abstract

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.

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Authors and Affiliations

  1. Institute of Problems of Chemical Physics, Russian Academy of Sciences, 1b prosp. Akad. Semenova, 142432, Chernogolovka, Moscow Region, Russian Federation

    V. M. Ignat’ev, N. S. Emel’yanova & N. A. Sanina

  2. Department of Fundamental Physicochemical Engineering, Lomonosov Moscow State University, 1 Leninskie Gory, 119991, Moscow, Russian Federation

    V. M. Ignat’ev, N. S. Emel’yanova & N. A. Sanina

Authors
  1. V. M. Ignat’ev
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  2. N. S. Emel’yanova
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  3. N. A. Sanina
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Correspondence to V. M. Ignat’ev.

Additional information

This work was carried out in the framework of the state assignment No. AAAA-A19-119071890015-6.

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Ignat’ev, V.M., Emel’yanova, N.S. & Sanina, N.A. Quantum chemical modeling in the system polyvinylpyrrolidone—cation of the dinitrosyl iron complex. Russ Chem Bull 69, 2265–2269 (2020). https://doi.org/10.1007/s11172-020-3045-7

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  • DOI: https://doi.org/10.1007/s11172-020-3045-7

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