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- W3013993048 endingPage "744" @default.
- W3013993048 startingPage "744" @default.
- W3013993048 abstract "The free radical copolymerization of electron-acceptor and electron-donor vinyl monomers represents a particular case of sequence-controlled polymerization. The reactions of maleic anhydride (MA) or related compounds (acceptor comonomers) with α-olefins (donor comonomers) result in the formation of the alternating copolymers that have clear prospects for petrochemical and biomedical applications. However, in contrast to the well-established polymerization of acrylate monomers, these processes have not been studied theoretically using the density functional theory (DFT) calculations. In our research, we performed a comprehensive theoretical analysis of the free radical copolymerization of MA and closely related maleimide with different structural types of olefins at mpw1pw91/6-311g(d) level of the DFT. The results of our calculations clearly indicated the preference of the alternating reaction mode for the copolymerization of MA with α-olefins, isobutylene and prospective unsaturated monomers, as well as methylenealkanes. The DFT modeling of the thermally induced Alder-ene reaction between MA and olefins allowed to exclude this reaction from the scope of possible side processes at moderately high temperatures. Comparative analysis of MA and N-methylmaleimide (MMI) reactivity shown that the use of MMI instead of MA makes no sense in terms of the reaction rate and selectivity." @default.
- W3013993048 created "2020-04-03" @default.
- W3013993048 creator A5004517071 @default.
- W3013993048 creator A5011067501 @default.
- W3013993048 creator A5014498789 @default.
- W3013993048 date "2020-03-27" @default.
- W3013993048 modified "2023-09-25" @default.
- W3013993048 title "DFT Modeling of the Alternating Radical Copolymerization and Alder-Ene Reaction between Maleic Anhydride and Olefins" @default.
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- W3013993048 doi "https://doi.org/10.3390/polym12040744" @default.
- W3013993048 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/7240384" @default.
- W3013993048 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32230905" @default.
- W3013993048 hasPublicationYear "2020" @default.
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