DFT Modeling of the Alternating Radical Copolymerization and Alder-Ene Reaction between Maleic Anhydride and Olefins

Nifant’ev, I.; Vinogradov, A.; Vinogradov, A.; Ivchenko, P.

Статья опубликована в высокорейтинговом журнале

Информация о цитировании статьи получена из Web of Science, Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 17 июля 2020 г.

Авторы: Ilya Nifant’ev, Alexander Vinogradov, Alexey Vinogradov, Pavel Ivchenko
Журнал: Polymers
Том: 12
Номер: 4
Год издания: 2020
Издательство: MDPI
Местоположение издательства: Basel, Switzerland
Первая страница: 744
DOI: 10.3390/polym12040744
Аннотация: 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.
Добавил в систему: Ивченко Павел Васильевич

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DFT Modeling of the Alternating Radical Copolymerization and Alder-Ene Reaction between Maleic Anhydride and Olefinsстатья

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