Theoretical study on the grafting reaction of maleimide containing 2-hydroxy-benzophenone onto polyethylene

Hui Zhang*, Chi Deng, Xia Du, Yan Shang, Hong Zhao*, Xuan Wang, Baozhong Han*, Zesheng Li

*Corresponding author for this work

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Abstract

A theoretical study on the multi-channel hydrogen addition of maleimide containing 2-hydroxy-benzophenone onto polyethylene in ultra-violet (UV) radiation cross-linking process was carried out using density functional theory (DFT) method at the B3LYP/6–311 + G(d,p) level. The energetic information and the minimum energy path (MEP) are calculated for nine reaction channels. The electrophilic addition reactions at two positions in the target molecule (maleimide containing 2-hydroxy-benzophenone) were investigated, which are on the C atom of C = C groups and on the O atom of C = O groups. Frontier molecular orbitals (MOs) and natural bond orbital (NBO) charge population of the target molecule have been analyzed in detail. As a result, the reaction site of C in C = C group is more active than the site of O in C = O groups. The target molecule can be used as a multi-functional additive candidate. The predicted mechanism may provide a theoretical basis for the real application of cross-linked polyethylene (XLPE) high-voltage insulation cables. Graphical abstract: [Figure not available: see fulltext.].

Original languageEnglish
Article number259
JournalJournal of Molecular Modeling
Volume27
Issue number9
DOIs
Publication statusPublished - Sept 2021

Keywords

  • Benzophenone
  • Cross-linked polyethylene
  • Maleimide
  • Transition states

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Zhang, H., Deng, C., Du, X., Shang, Y., Zhao, H., Wang, X., Han, B., & Li, Z. (2021). Theoretical study on the grafting reaction of maleimide containing 2-hydroxy-benzophenone onto polyethylene. Journal of Molecular Modeling, 27(9), Article 259. https://doi.org/10.1007/s00894-021-04874-2