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

Authors :
V. M. Ignat’ev
Nina S. Emel’yanova
Natalia A. Sanina
Source :
Russian Chemical Bulletin. 69:2265-2269
Publication Year :
2020
Publisher :
Springer Science and Business Media LLC, 2020.

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.

Details

ISSN :
15739171 and 10665285
Volume :
69
Database :
OpenAIRE
Journal :
Russian Chemical Bulletin
Accession number :
edsair.doi...........8afe7e1b138ef3f3224096d67be14f4e
Full Text :
https://doi.org/10.1007/s11172-020-3045-7