A DFT study on the molecular mechanism of the conjugated nitroalkenes polymerization process initiated by selected unsaturated nucleophiles
Authors:
- Agnieszka Kącka-Zych,
- Radomir Jasiński
Abstract
The participation of the nitroethene and its α-substituted analogs as model nitrofunctionalized monomers, and (Z)-C,N-diphenylnitrone and methyl vinyl ether as initiators in the polymerization reactions, has been analyzed in the framework of the density functional theory calculations at the M06-2X(PCM)/6-311 + G(d) level. Our computational study suggests the zwitterionic mechanism of the polymerization process. The exploration of the nature of critical structures shows that the first reaction stage exhibits evidently polar nature, whereas additions of further nitroalkene molecules to the polynitroalkyl molecular system formed should be considered as moderate polar processes. The more detailed view on the molecular transformations gives analysis based on the bonding evolution theory. This study shows that the case of polymerization reaction between nitroethene and (Z)-C,N-diphenylnitrone allows for distinguishing eleven topologically different phases, while, in the case of polymerization reaction nitroethene and methyl vinyl ether, we can distinguish nine different phases.
- Record ID
- CUTcab01acba2454663b06b2628296827cd
- Publication categories
- ;
- Author
- Journal series
- Theoretical Chemistry Accounts, ISSN 1432-881X, e-ISSN 1432-2234
- Issue year
- 2020
- Vol
- 139
- No
- 7
- Pages
- [1-18]
- Article number
- 119
- Other elements of collation
- schem.; tab.; Bibliografia (na s.) - 16-19; Bibliografia (liczba pozycji) - 39; Oznaczenie streszczenia - Abstr.; Numeracja w czasopiśmie - Vol. 139, Iss. 7
- Keywords in English
- nitroalkenes, polymerization process, bonding evolution theory, electron localization function, molecular electron density theory
- DOI
- DOI:10.1007/s00214-020-02627-7 Opening in a new tab
- URL
- https://link.springer.com/article/10.1007/s00214-020-02627-7 Opening in a new tab
- Language
- eng (en) English
- License
- Score (nominal)
- 70
- Additional fields
- Indeksowana w: Web of Science, Scopus
- Uniform Resource Identifier
- https://cris.pk.edu.pl/info/article/CUTcab01acba2454663b06b2628296827cd/
- URN
urn:pkr-prod:CUTcab01acba2454663b06b2628296827cd
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