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Theoretical investigations on the structural products of the amphiphilic copolymer of N-vinylpyrrolidone with triethylene glycol dimethacrylate and the μ-S–C–N type binuclear tetranitrosyl iron complex interaction

Tatiana N. Rudneva, Nina S. Emel’yanova, and Svetlana V. Kurmaz

Russian Academy of Science, Chernogolovka, Russia



Abstract: The amphiphilic copolymer of N-vinylpyrrolidone forms in isopropyl alcohol the copolymer particles with a core composed of low polar fragments of triethylene glycol dimethacrylate. In this work, quantum chemical modelling of various variants of the structural products of this copolymer and the μ-S–C–N type tetranitrosyl iron complex with a benzothiazole ligand was carried out. The theoretical IR spectra of these possible structural products are calculated and compared with experiments. Based on the results, it is assumed that the C=O bond of the copolymer’s methacrylate units is coordinated by the mononuclear iron complex, which is formed upon dissociation of the initial binuclear nitrosyl complex via the Fe–N bond of the heterocyclic ligand.

Keywords: Iron–sulphur nitrosyl complexes ; N-vinylpyrrolidone ; Triethylene glycol dimethacrylate ; Amphiphilic copolymer ; IR spectroscopy ; TPSSh ; PCM 

Full paper is available at

DOI: 10.1007/s11696-018-0569-5


Chemical Papers 73 (1) 95–104 (2019)

Monday, May 27, 2024

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