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

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

SUBMITTER: Nifant'ev I 

PROVIDER: S-EPMC7240384 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature